GENERAL INFO

Title: HF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486387
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: HF
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -100.360933566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0952 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.3924 -5.3924 -3.3395 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -100.360933566 Eh
Zero-point correction 0.009067 Eh
Thermal correction to Energy 0.011428 Eh
Thermal correction to Enthalpy 0.012372 Eh
Thermal correction to Gibbs Free Energy -0.007358 Eh
Sum of electronic and zero-point Energies -100.351866 Eh
Sum of electronic and thermal Energies -100.349506 Eh
Sum of electronic and thermal Enthalpies -100.348561 Eh
Sum of electronic and thermal Free Energies -100.368291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0952 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.3924 -5.3924 -3.3395 0.0000 0.0000 0.0000

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