/bis-PEtAm2 bis-PEtAm2_C2h_2

GENERAL INFO

Title:	/bis-PEtAm2 bis-PEtAm2_C2h_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451972
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 K
Pressure	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:	-1045.47033361	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-55.4408	-66.1707	-78.4605	-4.7654	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1045.47033361	Eh
Zero-point correction	0.216189	Eh
Thermal correction to Energy	0.224631	Eh
Thermal correction to Enthalpy	0.225576	Eh
Thermal correction to Gibbs Free Energy	0.181482	Eh
Sum of electronic and zero-point Energies	-1045.254144	Eh
Sum of electronic and thermal Energies	-1045.245702	Eh
Sum of electronic and thermal Enthalpies	-1045.244758	Eh
Sum of electronic and thermal Free Energies	-1045.288852	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-55.4408	-66.1707	-78.4605	-4.7654	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1057.66815001	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-85.4801	-72.9710	-62.7059	9.4258	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1057.66815001	Eh
Zero-point correction	0.194998	Eh
Thermal correction to Energy	0.204987	Eh
Thermal correction to Enthalpy	0.205932	Eh
Thermal correction to Gibbs Free Energy	0.158992	Eh
Sum of electronic and zero-point Energies	-1057.473152	Eh
Sum of electronic and thermal Energies	-1057.463163	Eh
Sum of electronic and thermal Enthalpies	-1057.462218	Eh
Sum of electronic and thermal Free Energies	-1057.509158	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-85.4801	-72.9710	-62.7059	9.4258	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1057.68417448	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-86.6710	-73.4405	-63.9440	9.2088	0.0000	0.0000

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Energies

Energy	Value	Units
Zero-point correction	0.194511	Eh
Thermal correction to Energy	0.204659	Eh
Thermal correction to Enthalpy	0.205604	Eh
Thermal correction to Gibbs Free Energy	0.158545	Eh
Sum of electronic and zero-point Energies	-1057.489663	Eh
Sum of electronic and thermal Energies	-1057.479515	Eh
Sum of electronic and thermal Enthalpies	-1057.478571	Eh
Sum of electronic and thermal Free Energies	-1057.525630	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-86.6710	-73.4405	-63.9440	9.2088	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1061.33243189	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-84.2890	-73.5409	-62.6588	10.0266	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-1061.33243189	Eh
Zero-point correction	0.181001	Eh
Thermal correction to Energy	0.191554	Eh
Thermal correction to Enthalpy	0.192498	Eh
Thermal correction to Gibbs Free Energy	0.143877	Eh
Sum of electronic and zero-point Energies	-1061.151431	Eh
Sum of electronic and thermal Energies	-1061.140878	Eh
Sum of electronic and thermal Enthalpies	-1061.139933	Eh
Sum of electronic and thermal Free Energies	-1061.188554	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-84.2890	-73.5409	-62.6588	10.0266	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-1061.35731446	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-86.3922	-74.9192	-64.6759	10.0913	0.0000	0.0000

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Energies

Energy	Value	Units
Zero-point correction	0.180645	Eh
Thermal correction to Energy	0.191259	Eh
Thermal correction to Enthalpy	0.192203	Eh
Thermal correction to Gibbs Free Energy	0.144006	Eh
Sum of electronic and zero-point Energies	-1061.176669	Eh
Sum of electronic and thermal Energies	-1061.166055	Eh
Sum of electronic and thermal Enthalpies	-1061.165111	Eh
Sum of electronic and thermal Free Energies	-1061.213309	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-86.3922	-74.9192	-64.6759	10.0913	0.0000	0.0000

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