GENERAL INFO

Title: /Shared_Molecules Water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474048
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RM06 RM062X RPBE1PBE - Grimme-D3(BJ)
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

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -76.4061905953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.4883 2.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8272 -4.1991 -6.3896 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4061905953 Eh
Zero-point correction 0.021499 Eh
Thermal correction to Energy 0.024335 Eh
Thermal correction to Enthalpy 0.025279 Eh
Thermal correction to Gibbs Free Energy 0.003852 Eh
Sum of electronic and zero-point Energies -76.384692 Eh
Sum of electronic and thermal Energies -76.381856 Eh
Sum of electronic and thermal Enthalpies -76.380911 Eh
Sum of electronic and thermal Free Energies -76.402339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.4883 2.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8272 -4.1991 -6.3896 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4293575507 Eh

Energy Value Units
HF -76.4293576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.2217 2.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7948 -4.2281 -6.3480 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4316890259 Eh

Energy Value Units
HF -76.431689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.2118 2.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7841 -4.2603 -6.3582 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3832753736 Eh

Energy Value Units
HF -76.3832754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.1889 2.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8222 -4.2695 -6.3790 0.0000 0.0000 0.0000

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