/NH3Me_+ NH3Me_+

GENERAL INFO

Title:	/NH3Me_+ NH3Me_+
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322391
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	CH6N
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:

1 1

Full point group


Full point group		NOp

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Energies

Energy	Value	Units
SCF Done:	-94.4606319945	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.5199	2.5199

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.3925	-10.3925	-7.3232	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-94.4606319945	Eh
Zero-point correction	0.091036	Eh
Thermal correction to Energy	0.094412	Eh
Thermal correction to Enthalpy	0.095356	Eh
Thermal correction to Gibbs Free Energy	0.068872	Eh
Sum of electronic and zero-point Energies	-94.369596	Eh
Sum of electronic and thermal Energies	-94.366220	Eh
Sum of electronic and thermal Enthalpies	-94.365276	Eh
Sum of electronic and thermal Free Energies	-94.391760	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.5199	2.5199

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.3925	-10.3925	-7.3232	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-95.0593420321	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.0900	2.0900

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.4267	-10.4267	-6.9998	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-95.0593420321	Eh
Zero-point correction	0.084335	Eh
Thermal correction to Energy	0.087764	Eh
Thermal correction to Enthalpy	0.088708	Eh
Thermal correction to Gibbs Free Energy	0.062151	Eh
Sum of electronic and zero-point Energies	-94.975008	Eh
Sum of electronic and thermal Energies	-94.971578	Eh
Sum of electronic and thermal Enthalpies	-94.970634	Eh
Sum of electronic and thermal Free Energies	-94.997191	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.0900	2.0900

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.4267	-10.4267	-6.9998	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-95.5734913810	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.2228	2.2228

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.3301	-10.3301	-7.1327	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-95.5734913810	Eh
Zero-point correction	0.085128	Eh
Thermal correction to Energy	0.088529	Eh
Thermal correction to Enthalpy	0.089473	Eh
Thermal correction to Gibbs Free Energy	0.063015	Eh
Sum of electronic and zero-point Energies	-95.488364	Eh
Sum of electronic and thermal Energies	-95.484963	Eh
Sum of electronic and thermal Enthalpies	-95.484019	Eh
Sum of electronic and thermal Free Energies	-95.510476	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.2228	2.2228

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.3301	-10.3301	-7.1327	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-95.5741592305	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.2296	2.2296

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.3335	-10.3335	-7.0847	0.0000	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.085113	Eh
Thermal correction to Energy	0.088511	Eh
Thermal correction to Enthalpy	0.089455	Eh
Thermal correction to Gibbs Free Energy	0.063006	Eh
Sum of electronic and zero-point Energies	-95.489046	Eh
Sum of electronic and thermal Energies	-95.485648	Eh
Sum of electronic and thermal Enthalpies	-95.484704	Eh
Sum of electronic and thermal Free Energies	-95.511153	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.2296	2.2296

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.3335	-10.3335	-7.0847	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-95.5725521937	Eh


alpha-alpha	T2 =	0.1010479075e-01	E2 =	-0.3343800080e-01
alpha-beta	T2 =	0.6982703217e-01	E2 =	-0.2287747734e+00
beta-beta	T2 =	0.1010479075e-01	E2 =	-0.3343800080e-01
	ANorm	0.1044048186e+01
	E2	-0.2956507749e+00
	EUMP2	-0.95868202968666e+02

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.2479	2.2479

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.3046	-10.3046	-7.1317	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-95.5725521937	Eh
Zero-point correction	0.081237	Eh
Thermal correction to Energy	0.084662	Eh
Thermal correction to Enthalpy	0.085606	Eh
Thermal correction to Gibbs Free Energy	0.059103	Eh
Sum of electronic and zero-point Energies	-95.786966	Eh
Sum of electronic and thermal Energies	-95.783541	Eh
Sum of electronic and thermal Enthalpies	-95.782597	Eh
Sum of electronic and thermal Free Energies	-95.809100	Eh


alpha-alpha	T2 =	0.1010479073e-01	E2 =	-0.3343800073e-01
alpha-beta	T2 =	0.6982703214e-01	E2 =	-0.2287747732e+00
beta-beta	T2 =	0.1010479073e-01	E2 =	-0.3343800073e-01
	ANorm	0.1476507104e+01
	E2	-0.2956507747e+00
	EUMP2	-0.95868202968383e+02

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.2479	2.2479

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.3046	-10.3046	-7.1317	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-95.5731900353	Eh


alpha-alpha	T2 =	0.1021805162e-01	E2 =	-0.3359034844e-01
alpha-beta	T2 =	0.7026365322e-01	E2 =	-0.2297110355e+00
beta-beta	T2 =	0.1021805162e-01	E2 =	-0.3359034844e-01
	ANorm	0.1044365720e+01
	E2	-0.2968917324e+00
	EUMP2	-0.95870081767762e+02

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.2546	2.2546

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.3097	-10.3097	-7.0778	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-95.5731900353	Eh
Zero-point correction	0.081032	Eh
Thermal correction to Energy	0.084453	Eh
Thermal correction to Enthalpy	0.085397	Eh
Thermal correction to Gibbs Free Energy	0.058904	Eh
Sum of electronic and zero-point Energies	-95.789050	Eh
Sum of electronic and thermal Energies	-95.785629	Eh
Sum of electronic and thermal Enthalpies	-95.784684	Eh
Sum of electronic and thermal Free Energies	-95.811178	Eh


alpha-alpha	T2 =	0.1021805164e-01	E2 =	-0.3359034858e-01
alpha-beta	T2 =	0.7026365326e-01	E2 =	-0.2297110362e+00
beta-beta	T2 =	0.1021805164e-01	E2 =	-0.3359034858e-01
	ANorm	0.1476956165e+01
	E2	-0.2968917333e+00
	EUMP2	-0.95870081768661e+02

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.2546	2.2546

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-10.3097	-10.3097	-7.0778	0.0000	0.0000	0.0000

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