GENERAL INFO

Title: water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304881
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -76.3355832638 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3355832638 Eh
Zero-point correction 0.021386 Eh
Thermal correction to Energy 0.024221 Eh
Thermal correction to Enthalpy 0.025166 Eh
Thermal correction to Gibbs Free Energy 0.003072 Eh
Sum of electronic and zero-point Energies -76.314197 Eh
Sum of electronic and thermal Energies -76.311362 Eh
Sum of electronic and thermal Enthalpies -76.310418 Eh
Sum of electronic and thermal Free Energies -76.332511 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -76.3355832638 Eh

Energy Value Units
HF -76.3355833 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3355832638 Eh

Energy Value Units
HF -76.3355833 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.1293 -0.0000 2.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2522 -5.8870 -7.0016 -0.0002 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3355832638 Eh

Energy Value Units
HF -76.3355833 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.1293 -0.0000 2.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2522 -5.8870 -7.0016 -0.0002 -0.0000 -0.0000

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