GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP water_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312003
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RHF ROLYP RB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -74.9628436332 Eh

Energy Value Units
HF -74.9628436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.6703 1.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1111 -4.2195 -5.4497 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -75.3134356021 Eh

Energy Value Units
HF -75.3134356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.5911 1.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.1176 -4.2554 -5.4452 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3905570392 Eh

Energy Value Units
HF -76.390557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.4124 2.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3893 -4.0551 -6.3470 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3905570392 Eh
Zero-point correction 0.020492 Eh
Thermal correction to Energy 0.023328 Eh
Thermal correction to Enthalpy 0.024272 Eh
Thermal correction to Gibbs Free Energy 0.002810 Eh
Sum of electronic and zero-point Energies -76.370065 Eh
Sum of electronic and thermal Energies -76.367229 Eh
Sum of electronic and thermal Enthalpies -76.366285 Eh
Sum of electronic and thermal Free Energies -76.387747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.4124 2.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3893 -4.0551 -6.3470 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3926488442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.4098 2.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3822 -4.0505 -6.3412 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3905570392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.4124 2.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3893 -4.0551 -6.3470 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3905570392 Eh
Zero-point correction 0.020492 Eh
Thermal correction to Energy 0.023328 Eh
Thermal correction to Enthalpy 0.024272 Eh
Thermal correction to Gibbs Free Energy 0.002810 Eh
Sum of electronic and zero-point Energies -76.370065 Eh
Sum of electronic and thermal Energies -76.367229 Eh
Sum of electronic and thermal Enthalpies -76.366285 Eh
Sum of electronic and thermal Free Energies -76.387747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.4124 2.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3893 -4.0551 -6.3470 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4528579946 Eh

Energy Value Units
HF -76.452858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.8859 1.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8654 -4.3039 -6.6465 0.0000 0.0000 -0.0000

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