GENERAL INFO

Title: h2o_wfx
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321989
Program: Gaussian 09 EM64L-G09RevB.01
Author: Nieto Faza, Olalla
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 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


JOB |

Energies

Energy Value Units
Zero-point correction 0.021482 Eh
Thermal correction to Energy 0.024318 Eh
Thermal correction to Enthalpy 0.025262 Eh
Thermal correction to Gibbs Free Energy 0.003825 Eh
Sum of electronic and zero-point Energies -76.308752 Eh
Sum of electronic and thermal Energies -76.305916 Eh
Sum of electronic and thermal Enthalpies -76.304972 Eh
Sum of electronic and thermal Free Energies -76.326408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2153 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0126 -4.2110 -5.8585 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -76.3302337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2153 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0126 -4.2110 -5.8585 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -76.3302337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2153 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0126 -4.2110 -5.8585 0.0000 0.0000 0.0000

JOB |

Energies


Energy Value Units
HF -76.3302337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2153 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0126 -4.2110 -5.8585 0.0000 0.0000 0.0000

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