GENERAL INFO

Title: /0_sm hydroxide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500869
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: HO
Calculation type: Geometry optimization Minimum
Method(s): wB97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -75.7530692337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1582 -2.4435 0.0000 3.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.3448 -9.0451 -7.8073 1.6966 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -75.7530692337 Eh
Zero-point correction 0.008302 Eh
Thermal correction to Energy 0.010663 Eh
Thermal correction to Enthalpy 0.011607 Eh
Thermal correction to Gibbs Free Energy -0.007966 Eh
Sum of electronic and zero-point Energies -75.744767 Eh
Sum of electronic and thermal Energies -75.742406 Eh
Sum of electronic and thermal Enthalpies -75.741462 Eh
Sum of electronic and thermal Free Energies -75.761036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1582 -2.4435 0.0000 3.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.3448 -9.0451 -7.8073 1.6966 -0.0000 0.0000

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