/bis_PH2 bis_PH2_C2v

GENERAL INFO

Title:	/bis_PH2 bis_PH2_C2v
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451931
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	H4P2
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:	-676.134297402	Eh

Energy	Value	Units

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Energies

Energy	Value	Units
SCF Done:	-676.134297402	Eh
Zero-point correction	0.045517	Eh
Thermal correction to Energy	0.048642	Eh
Thermal correction to Enthalpy	0.049587	Eh
Thermal correction to Gibbs Free Energy	0.020947	Eh
Sum of electronic and zero-point Energies	-676.088780	Eh
Sum of electronic and thermal Energies	-676.085655	Eh
Sum of electronic and thermal Enthalpies	-676.084711	Eh
Sum of electronic and thermal Free Energies	-676.113351	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

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Energies

Energy	Value	Units
SCF Done:	-680.271490178	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.2564	2.2564

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-28.9814	-32.6960	-32.9938	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-680.271490178	Eh
Zero-point correction	0.035948	Eh
Thermal correction to Energy	0.039414	Eh
Thermal correction to Enthalpy	0.040358	Eh
Thermal correction to Gibbs Free Energy	0.011038	Eh
Sum of electronic and zero-point Energies	-680.235542	Eh
Sum of electronic and thermal Energies	-680.232076	Eh
Sum of electronic and thermal Enthalpies	-680.231132	Eh
Sum of electronic and thermal Free Energies	-680.260452	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.2564	2.2564

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-28.9814	-32.6960	-32.9938	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-683.744550508	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.7291	1.7291

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-27.4197	-31.5229	-31.6874	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-683.744550508	Eh
Zero-point correction	0.038128	Eh
Thermal correction to Energy	0.041506	Eh
Thermal correction to Enthalpy	0.042450	Eh
Thermal correction to Gibbs Free Energy	0.013396	Eh
Sum of electronic and zero-point Energies	-683.706423	Eh
Sum of electronic and thermal Energies	-683.703045	Eh
Sum of electronic and thermal Enthalpies	-683.702100	Eh
Sum of electronic and thermal Free Energies	-683.731154	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.7291	1.7291

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-27.4197	-31.5229	-31.6874	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-683.745677897	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.7148	1.7148

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-27.5810	-31.8948	-31.9934	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-683.745677897	Eh
Zero-point correction	0.038056	Eh
Thermal correction to Energy	0.041441	Eh
Thermal correction to Enthalpy	0.042385	Eh
Thermal correction to Gibbs Free Energy	0.013321	Eh
Sum of electronic and zero-point Energies	-683.707622	Eh
Sum of electronic and thermal Energies	-683.704237	Eh
Sum of electronic and thermal Enthalpies	-683.703293	Eh
Sum of electronic and thermal Free Energies	-683.732356	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.7148	1.7148

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-27.5810	-31.8948	-31.9934	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-685.088407036	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.7668	1.7668

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-27.1725	-30.9811	-30.7112	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-685.088407036	Eh
Zero-point correction	0.034906	Eh
Thermal correction to Energy	0.038459	Eh
Thermal correction to Enthalpy	0.039403	Eh
Thermal correction to Gibbs Free Energy	0.010046	Eh
Sum of electronic and zero-point Energies	-685.053501	Eh
Sum of electronic and thermal Energies	-685.049948	Eh
Sum of electronic and thermal Enthalpies	-685.049004	Eh
Sum of electronic and thermal Free Energies	-685.078361	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.7668	1.7668

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-27.1725	-30.9811	-30.7112	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-685.090799216	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.6813	1.6813

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-27.5330	-31.6443	-31.3227	0.0000	0.0000	0.0000

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Energies

Energy	Value	Units
SCF Done:	-685.090799216	Eh
Zero-point correction	0.034828	Eh
Thermal correction to Energy	0.038390	Eh
Thermal correction to Enthalpy	0.039334	Eh
Thermal correction to Gibbs Free Energy	0.009962	Eh
Sum of electronic and zero-point Energies	-685.055972	Eh
Sum of electronic and thermal Energies	-685.052409	Eh
Sum of electronic and thermal Enthalpies	-685.051465	Eh
Sum of electronic and thermal Free Energies	-685.080837	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	1.6813	1.6813

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-27.5330	-31.6443	-31.3227	0.0000	0.0000	0.0000

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