GENERAL INFO

Title: /Molecules H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321139
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H2O
Calculation type: Single point Minimum
Method(s): RM06
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -76.3244287889 Eh
Zero-point correction 0.021581 Eh
Thermal correction to Energy 0.024416 Eh
Thermal correction to Enthalpy 0.025361 Eh
Thermal correction to Gibbs Free Energy 0.003276 Eh
Sum of electronic and zero-point Energies -76.302848 Eh
Sum of electronic and thermal Energies -76.300012 Eh
Sum of electronic and thermal Enthalpies -76.299068 Eh
Sum of electronic and thermal Free Energies -76.321153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0392 0.0000 2.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2852 -5.9065 -6.9998 0.0000 0.0001 -0.0000

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