GENERAL INFO

Title: HF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54342
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
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: -100.423110602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0004 2.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4003 -5.4003 -3.2984 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -100.423110602 Eh
Zero-point correction 0.008936 Eh
Thermal correction to Energy 0.011297 Eh
Thermal correction to Enthalpy 0.012241 Eh
Thermal correction to Gibbs Free Energy -0.007501 Eh
Sum of electronic and zero-point Energies -100.414175 Eh
Sum of electronic and thermal Energies -100.411814 Eh
Sum of electronic and thermal Enthalpies -100.410870 Eh
Sum of electronic and thermal Free Energies -100.430612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0004 2.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4003 -5.4003 -3.2984 0.0000 0.0000 0.0000

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