GENERAL INFO

Title: OH-water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321473
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: HO
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -75.9139445715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.4576 2.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.6226 -9.6226 -7.1047 -0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -75.9139445715 Eh
Zero-point correction 0.008843 Eh
Thermal correction to Energy 0.011204 Eh
Thermal correction to Enthalpy 0.012148 Eh
Thermal correction to Gibbs Free Energy -0.007409 Eh
Sum of electronic and zero-point Energies -75.905101 Eh
Sum of electronic and thermal Energies -75.902741 Eh
Sum of electronic and thermal Enthalpies -75.901797 Eh
Sum of electronic and thermal Free Energies -75.921353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.4576 2.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.6226 -9.6226 -7.1047 -0.0000 -0.0000 -0.0000

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