/bis-PEtAm2 bis-PEtAm2_C2_3_2

GENERAL INFO

Title:	/bis-PEtAm2 bis-PEtAm2_C2_3_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451979
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	C4H12N4P2
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RB3LYP
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:	-1045.46945226	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-0.0507	0.0507

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-71.6381	-58.3615	-69.4628	5.8313	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1045.46945226	Eh
Zero-point correction	0.217027	Eh
Thermal correction to Energy	0.226529	Eh
Thermal correction to Enthalpy	0.227473	Eh
Thermal correction to Gibbs Free Energy	0.181611	Eh
Sum of electronic and zero-point Energies	-1045.252425	Eh
Sum of electronic and thermal Energies	-1045.242924	Eh
Sum of electronic and thermal Enthalpies	-1045.241979	Eh
Sum of electronic and thermal Free Energies	-1045.287842	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	-0.0507	0.0507

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-71.6381	-58.3615	-69.4628	5.8313	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1052.15449872	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.3710	1.3710

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-76.6611	-63.1783	-73.7680	1.3592	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1052.15449872	Eh
Zero-point correction	0.194615	Eh
Thermal correction to Energy	0.205449	Eh
Thermal correction to Enthalpy	0.206393	Eh
Thermal correction to Gibbs Free Energy	0.158593	Eh
Sum of electronic and zero-point Energies	-1051.959884	Eh
Sum of electronic and thermal Energies	-1051.949050	Eh
Sum of electronic and thermal Enthalpies	-1051.948106	Eh
Sum of electronic and thermal Free Energies	-1051.995906	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.3710	1.3710

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-76.6611	-63.1783	-73.7679	1.3592	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1057.67568864	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.9656	2.9656

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-80.1270	-67.0212	-73.4135	-6.4847	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1057.67568864	Eh
Zero-point correction	0.197591	Eh
Thermal correction to Energy	0.207899	Eh
Thermal correction to Enthalpy	0.208843	Eh
Thermal correction to Gibbs Free Energy	0.161713	Eh
Sum of electronic and zero-point Energies	-1057.478098	Eh
Sum of electronic and thermal Energies	-1057.467790	Eh
Sum of electronic and thermal Enthalpies	-1057.466846	Eh
Sum of electronic and thermal Free Energies	-1057.513975	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.9656	2.9656

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-80.1270	-67.0212	-73.4135	-6.4847	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1057.69761945	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.9830	1.9830

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-78.4442	-61.6523	-76.2421	2.8695	0.0000	0.0000

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Energies

Energy	Value	Units
Zero-point correction	0.197867	Eh
Thermal correction to Energy	0.208027	Eh
Thermal correction to Enthalpy	0.208971	Eh
Thermal correction to Gibbs Free Energy	0.162225	Eh
Sum of electronic and zero-point Energies	-1057.499753	Eh
Sum of electronic and thermal Energies	-1057.489592	Eh
Sum of electronic and thermal Enthalpies	-1057.488648	Eh
Sum of electronic and thermal Free Energies	-1057.535395	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.9830	1.9830

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-78.4442	-61.6523	-76.2421	2.8695	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1061.34695169	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.4406	1.4406

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-76.6398	-59.9325	-73.9462	3.3471	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1061.34695169	Eh
Zero-point correction	0.183665	Eh
Thermal correction to Energy	0.194464	Eh
Thermal correction to Enthalpy	0.195408	Eh
Thermal correction to Gibbs Free Energy	0.147473	Eh
Sum of electronic and zero-point Energies	-1061.163287	Eh
Sum of electronic and thermal Energies	-1061.152488	Eh
Sum of electronic and thermal Enthalpies	-1061.151543	Eh
Sum of electronic and thermal Free Energies	-1061.199479	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.4406	1.4406

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-76.6398	-59.9325	-73.9462	3.3471	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1061.36960504	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.6822	1.6822

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-78.7942	-62.2804	-75.7950	2.9942	0.0000	0.0000

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Energies

Energy	Value	Units
Zero-point correction	0.183217	Eh
Thermal correction to Energy	0.194148	Eh
Thermal correction to Enthalpy	0.195092	Eh
Thermal correction to Gibbs Free Energy	0.146763	Eh
Sum of electronic and zero-point Energies	-1061.186388	Eh
Sum of electronic and thermal Energies	-1061.175457	Eh
Sum of electronic and thermal Enthalpies	-1061.174513	Eh
Sum of electronic and thermal Free Energies	-1061.222842	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.6822	1.6822

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-78.7942	-62.2804	-75.7950	2.9942	0.0000	0.0000

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