/NHMe2 NHMe2

GENERAL INFO

Title:	/NHMe2 NHMe2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322389
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	C2H7N
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RMP2-FC
Temperature	298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure	1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group		NOp

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Energies

Energy	Value	Units
SCF Done:	-132.612200794	Eh

Energy	Value	Units
H1CC	1.08869202	Eh
H1CCN	109.06931851	Eh
H1CCNH	-60.21712906	Eh

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Energies

Energy	Value	Units
SCF Done:	-132.612200794	Eh
Zero-point correction	0.109765	Eh
Thermal correction to Energy	0.113945	Eh
Thermal correction to Enthalpy	0.114890	Eh
Thermal correction to Gibbs Free Energy	0.084385	Eh
Sum of electronic and zero-point Energies	-132.502436	Eh
Sum of electronic and thermal Energies	-132.498255	Eh
Sum of electronic and thermal Enthalpies	-132.497311	Eh
Sum of electronic and thermal Free Energies	-132.527816	Eh

Energy	Value	Units
H1CC	1.08869202	Eh
H1CCN	109.06931851	Eh
H1CCNH	-60.21712906	Eh

IR spectrum

Selected frequency:

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Energies

Energy	Value	Units
SCF Done:	-133.494846995	Eh

Energy	Value	Units
H1CC	1.08270004	Eh
H1CCN	109.46512515	Eh
H1CCNH	-49.86923595	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0463	-0.4650	0.0000	1.1450

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-21.2011	-20.8430	-19.1307	-2.1740	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-133.494846995	Eh
Zero-point correction	0.098765	Eh
Thermal correction to Energy	0.103106	Eh
Thermal correction to Enthalpy	0.104050	Eh
Thermal correction to Gibbs Free Energy	0.073325	Eh
Sum of electronic and zero-point Energies	-133.396082	Eh
Sum of electronic and thermal Energies	-133.391741	Eh
Sum of electronic and thermal Enthalpies	-133.390797	Eh
Sum of electronic and thermal Free Energies	-133.421522	Eh

Energy	Value	Units
H1CC	1.08270004	Eh
H1CCN	109.46512515	Eh
H1CCNH	-49.86923595	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0463	-0.4650	0.0000	1.1450

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-21.2011	-20.8430	-19.1307	-2.1740	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-134.238849988	Eh

Energy	Value	Units
H1CC	1.08399207	Eh
H1CCN	109.65305706	Eh
H1CCNH	-54.62247465	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0431	-0.4648	0.0000	1.1420

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-20.8355	-21.2489	-19.6098	-2.1635	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-134.238849988	Eh
Zero-point correction	0.099453	Eh
Thermal correction to Energy	0.103700	Eh
Thermal correction to Enthalpy	0.104644	Eh
Thermal correction to Gibbs Free Energy	0.074107	Eh
Sum of electronic and zero-point Energies	-134.139397	Eh
Sum of electronic and thermal Energies	-134.135150	Eh
Sum of electronic and thermal Enthalpies	-134.134205	Eh
Sum of electronic and thermal Free Energies	-134.164743	Eh

Energy	Value	Units
H1CC	1.08399207	Eh
H1CCN	109.65305706	Eh
H1CCNH	-54.62247465	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0431	-0.4648	0.0000	1.1420

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-20.8355	-21.2489	-19.6098	-2.1635	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-134.242641122	Eh

Energy	Value	Units
H1CC	1.08385555	Eh
H1CCN	109.65774105	Eh
H1CCNH	-53.89195781	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0783	-0.4898	0.0000	1.1843

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-21.1507	-21.6549	-19.8656	-2.3490	0.0000	0.0000

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Energies

Energy	Value	Units
Zero-point correction	0.099253	Eh
Thermal correction to Energy	0.103514	Eh
Thermal correction to Enthalpy	0.104458	Eh
Thermal correction to Gibbs Free Energy	0.073893	Eh
Sum of electronic and zero-point Energies	-134.143388	Eh
Sum of electronic and thermal Energies	-134.139127	Eh
Sum of electronic and thermal Enthalpies	-134.138183	Eh
Sum of electronic and thermal Free Energies	-134.168748	Eh

Energy	Value	Units
H1CC	1.08385555	Eh
H1CCN	109.65774105	Eh
H1CCNH	-53.89195781	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0783	-0.4898	0.0000	1.1843

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-21.1507	-21.6549	-19.8656	-2.3490	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-134.237910966	Eh


alpha-alpha	T2 =	0.1603835545e-01	E2 =	-0.5014904925e-01
alpha-beta	T2 =	0.1043041933e+00	E2 =	-0.3270890332e+00
beta-beta	T2 =	0.1603835545e-01	E2 =	-0.5014904925e-01
	ANorm	0.1066011681e+01
	E2	-0.4273871317e+00
	EUMP2	-0.13466529809776e+03

Energy	Value	Units
H1CC	1.09284537	Eh
H1CCN	109.45880665	Eh
H1CCNH	-56.51528417	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0871	-0.5697	0.0000	1.2273

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-20.7709	-21.5287	-19.6963	-2.1827	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-134.237910966	Eh
Zero-point correction	0.095253	Eh
Thermal correction to Energy	0.099548	Eh
Thermal correction to Enthalpy	0.100492	Eh
Thermal correction to Gibbs Free Energy	0.069881	Eh
Sum of electronic and zero-point Energies	-134.570045	Eh
Sum of electronic and thermal Energies	-134.565750	Eh
Sum of electronic and thermal Enthalpies	-134.564806	Eh
Sum of electronic and thermal Free Energies	-134.595418	Eh


alpha-alpha	T2 =	0.1603835548e-01	E2 =	-0.5014904931e-01
alpha-beta	T2 =	0.1043041934e+00	E2 =	-0.3270890334e+00
beta-beta	T2 =	0.1603835548e-01	E2 =	-0.5014904931e-01
	ANorm	0.1507568177e+01
	E2	-0.4273871320e+00
	EUMP2	-0.13466529809807e+03

Energy	Value	Units
H1CC	1.09284537	Eh
H1CCN	109.45880665	Eh
H1CCNH	-56.51528417	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0871	-0.5697	0.0000	1.2273

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-20.7709	-21.5287	-19.6963	-2.1827	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-134.241699781	Eh


alpha-alpha	T2 =	0.1670151486e-01	E2 =	-0.5107456383e-01
alpha-beta	T2 =	0.1068278192e+00	E2 =	-0.3309752206e+00
beta-beta	T2 =	0.1670151486e-01	E2 =	-0.5107456383e-01
	ANorm	0.1067815925e+01
	E2	-0.4331243483e+00
	EUMP2	-0.13467482412888e+03

Energy	Value	Units
H1CC	1.09303558	Eh
H1CCN	109.44734135	Eh
H1CCNH	-55.17809365	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.1095	-0.5597	0.0000	1.2427

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-21.1281	-21.8560	-19.9459	-2.3756	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-134.241699781	Eh
Zero-point correction	0.094796	Eh
Thermal correction to Energy	0.099124	Eh
Thermal correction to Enthalpy	0.100068	Eh
Thermal correction to Gibbs Free Energy	0.069386	Eh
Sum of electronic and zero-point Energies	-134.580028	Eh
Sum of electronic and thermal Energies	-134.575700	Eh
Sum of electronic and thermal Enthalpies	-134.574756	Eh
Sum of electronic and thermal Free Energies	-134.605438	Eh


alpha-alpha	T2 =	0.1670151486e-01	E2 =	-0.5107456372e-01
alpha-beta	T2 =	0.1068278191e+00	E2 =	-0.3309752198e+00
beta-beta	T2 =	0.1670151486e-01	E2 =	-0.5107456372e-01
	ANorm	0.1510119763e+01
	E2	-0.4331243472e+00
	EUMP2	-0.13467482412779e+03

Energy	Value	Units
H1CC	1.09303558	Eh
H1CCN	109.44734135	Eh
H1CCNH	-55.17809365	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.1095	-0.5597	0.0000	1.2427

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-21.1281	-21.8560	-19.9459	-2.3756	0.0000	0.0000

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