GENERAL INFO

Title: H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494413
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H2O
Calculation type: Single point Minimum
Method(s): M06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -76.3500218457 Eh
Zero-point correction 0.021677 Eh
Thermal correction to Energy 0.024512 Eh
Thermal correction to Enthalpy 0.025456 Eh
Thermal correction to Gibbs Free Energy 0.004025 Eh
Sum of electronic and zero-point Energies -76.328345 Eh
Sum of electronic and thermal Energies -76.325510 Eh
Sum of electronic and thermal Enthalpies -76.324566 Eh
Sum of electronic and thermal Free Energies -76.345997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.0155 2.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0025 -4.2951 -5.8918 0.0000 0.0000 0.0000

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