GENERAL INFO

Title: /PH2_doublet PH2_C2v
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451926
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: H2P
Calculation type: Geometry optimization Minimum
Method(s): UHF UB3LYP
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 2

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -338.029428500 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7566

JOB |

Energies

Energy Value Units
SCF Done: -338.029428500 Eh
Zero-point correction 0.017263 Eh
Thermal correction to Energy 0.020100 Eh
Thermal correction to Enthalpy 0.021044 Eh
Thermal correction to Gibbs Free Energy -0.002994 Eh
Sum of electronic and zero-point Energies -338.012166 Eh
Sum of electronic and thermal Energies -338.009329 Eh
Sum of electronic and thermal Enthalpies -338.008385 Eh
Sum of electronic and thermal Free Energies -338.032422 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -340.119607985 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7576

JOB |

Energies

Energy Value Units
SCF Done: -340.119607985 Eh
Zero-point correction 0.013437 Eh
Thermal correction to Energy 0.016285 Eh
Thermal correction to Enthalpy 0.017229 Eh
Thermal correction to Gibbs Free Energy -0.006909 Eh
Sum of electronic and zero-point Energies -340.106171 Eh
Sum of electronic and thermal Energies -340.103323 Eh
Sum of electronic and thermal Enthalpies -340.102379 Eh
Sum of electronic and thermal Free Energies -340.126517 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -341.849599534 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7625

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8739 0.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9738 -14.1030 -15.9223 0.0000 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -341.849599534 Eh
Zero-point correction 0.014613 Eh
Thermal correction to Energy 0.017459 Eh
Thermal correction to Enthalpy 0.018403 Eh
Thermal correction to Gibbs Free Energy -0.005684 Eh
Sum of electronic and zero-point Energies -341.834987 Eh
Sum of electronic and thermal Energies -341.832141 Eh
Sum of electronic and thermal Enthalpies -341.831197 Eh
Sum of electronic and thermal Free Energies -341.855284 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8739 0.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9738 -14.1030 -15.9223 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -341.850329844 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7625

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8662 0.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1140 -14.2432 -16.1346 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -341.850329844 Eh
Zero-point correction 0.014607 Eh
Thermal correction to Energy 0.017453 Eh
Thermal correction to Enthalpy 0.018397 Eh
Thermal correction to Gibbs Free Energy -0.005689 Eh
Sum of electronic and zero-point Energies -341.835723 Eh
Sum of electronic and thermal Energies -341.832877 Eh
Sum of electronic and thermal Enthalpies -341.831932 Eh
Sum of electronic and thermal Free Energies -341.856019 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8662 0.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1140 -14.2432 -16.1346 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -342.504213566 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7536

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8707 0.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9063 -13.9385 -15.4420 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -342.504213566 Eh
Zero-point correction 0.013459 Eh
Thermal correction to Energy 0.016312 Eh
Thermal correction to Enthalpy 0.017256 Eh
Thermal correction to Gibbs Free Energy -0.006886 Eh
Sum of electronic and zero-point Energies -342.490754 Eh
Sum of electronic and thermal Energies -342.487901 Eh
Sum of electronic and thermal Enthalpies -342.486957 Eh
Sum of electronic and thermal Free Energies -342.511100 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8707 0.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9063 -13.9385 -15.4420 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -342.505877824 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7536

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8334 0.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1929 -14.2198 -15.8232 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -342.505877824 Eh
Zero-point correction 0.013455 Eh
Thermal correction to Energy 0.016308 Eh
Thermal correction to Enthalpy 0.017252 Eh
Thermal correction to Gibbs Free Energy -0.006890 Eh
Sum of electronic and zero-point Energies -342.492423 Eh
Sum of electronic and thermal Energies -342.489570 Eh
Sum of electronic and thermal Enthalpies -342.488626 Eh
Sum of electronic and thermal Free Energies -342.512768 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8334 0.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1929 -14.2198 -15.8232 0.0000 0.0000 0.0000

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