GENERAL INFO

Title: /bis_PH2 bis_PH2_C2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451934
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: -676.140106386 Eh

Energy Value Units

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Energies

Energy Value Units
SCF Done: -676.140106386 Eh
Zero-point correction 0.045833 Eh
Thermal correction to Energy 0.049590 Eh
Thermal correction to Enthalpy 0.050534 Eh
Thermal correction to Gibbs Free Energy 0.020709 Eh
Sum of electronic and zero-point Energies -676.094273 Eh
Sum of electronic and thermal Energies -676.090517 Eh
Sum of electronic and thermal Enthalpies -676.089573 Eh
Sum of electronic and thermal Free Energies -676.119397 Eh

Energy Value Units

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -680.276695646 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.7612 1.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2222 -32.5088 -31.5056 -2.7817 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -680.276695646 Eh
Zero-point correction 0.036416 Eh
Thermal correction to Energy 0.040497 Eh
Thermal correction to Enthalpy 0.041441 Eh
Thermal correction to Gibbs Free Energy 0.011003 Eh
Sum of electronic and zero-point Energies -680.240280 Eh
Sum of electronic and thermal Energies -680.236199 Eh
Sum of electronic and thermal Enthalpies -680.235254 Eh
Sum of electronic and thermal Free Energies -680.265693 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.7612 1.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2222 -32.5088 -31.5056 -2.7817 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -683.751980234 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.3828 1.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8145 -31.1309 -30.2278 -2.2575 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -683.751980234 Eh
Zero-point correction 0.038733 Eh
Thermal correction to Energy 0.042636 Eh
Thermal correction to Enthalpy 0.043580 Eh
Thermal correction to Gibbs Free Energy 0.013658 Eh
Sum of electronic and zero-point Energies -683.713247 Eh
Sum of electronic and thermal Energies -683.709344 Eh
Sum of electronic and thermal Enthalpies -683.708400 Eh
Sum of electronic and thermal Free Energies -683.738322 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.3828 1.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8145 -31.1309 -30.2278 -2.2575 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -683.753071406 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.3702 1.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0279 -31.4964 -30.4763 -2.2715 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.038672 Eh
Thermal correction to Energy 0.042581 Eh
Thermal correction to Enthalpy 0.043525 Eh
Thermal correction to Gibbs Free Energy 0.013591 Eh
Sum of electronic and zero-point Energies -683.714400 Eh
Sum of electronic and thermal Energies -683.710490 Eh
Sum of electronic and thermal Enthalpies -683.709546 Eh
Sum of electronic and thermal Free Energies -683.739481 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.3702 1.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0279 -31.4964 -30.4763 -2.2715 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -685.095074406 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.3992 1.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2970 -30.6593 -29.4721 -2.1276 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -685.095074406 Eh
Zero-point correction 0.035530 Eh
Thermal correction to Energy 0.039637 Eh
Thermal correction to Enthalpy 0.040582 Eh
Thermal correction to Gibbs Free Energy 0.010262 Eh
Sum of electronic and zero-point Energies -685.059544 Eh
Sum of electronic and thermal Energies -685.055437 Eh
Sum of electronic and thermal Enthalpies -685.054493 Eh
Sum of electronic and thermal Free Energies -685.084813 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.3992 1.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2970 -30.6593 -29.4721 -2.1276 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -685.097438180 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.3324 1.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7454 -31.3045 -29.9832 -2.0998 0.0000 0.0000

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Energies

Energy Value Units
Zero-point correction 0.035476 Eh
Thermal correction to Energy 0.039591 Eh
Thermal correction to Enthalpy 0.040536 Eh
Thermal correction to Gibbs Free Energy 0.010201 Eh
Sum of electronic and zero-point Energies -685.061962 Eh
Sum of electronic and thermal Energies -685.057847 Eh
Sum of electronic and thermal Enthalpies -685.056903 Eh
Sum of electronic and thermal Free Energies -685.087238 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.3324 1.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7454 -31.3045 -29.9832 -2.0998 0.0000 0.0000

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