GENERAL INFO

Title: /Small_Molecules H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251484
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -76.3605518384 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -2.1928 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0239 -4.2491 -5.8773 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3605518384 Eh
Zero-point correction 0.020896 Eh
Thermal correction to Energy 0.023732 Eh
Thermal correction to Enthalpy 0.024676 Eh
Thermal correction to Gibbs Free Energy 0.002561 Eh
Sum of electronic and zero-point Energies -76.339656 Eh
Sum of electronic and thermal Energies -76.336820 Eh
Sum of electronic and thermal Enthalpies -76.335876 Eh
Sum of electronic and thermal Free Energies -76.357991 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.1928 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0239 -4.2491 -5.8773 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3605518384 Eh

Energy Value Units
HF -76.3605518 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.1928 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0239 -4.2491 -5.8773 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4668839278 Eh

Energy Value Units
HF -76.4668839 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.1760 2.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9000 -4.4120 -6.3351 -0.0000 0.0000 0.0000

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