GENERAL INFO

Title: 000105162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 F 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -100.346564415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0358 -0.3511 -1.9462 2.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.0806 -5.5469 -3.7477 -0.1786 -0.9898 0.3355

JOB |

Energies

Energy Value Units
SCF Done: -100.346564641 Eh
Zero-point correction 0.008470 Eh
Thermal correction to Energy 0.010830 Eh
Thermal correction to Enthalpy 0.011775 Eh
Thermal correction to Gibbs Free Energy -0.008008 Eh
Sum of electronic and zero-point Energies -100.338095 Eh
Sum of electronic and thermal Energies -100.335734 Eh
Sum of electronic and thermal Enthalpies -100.334790 Eh
Sum of electronic and thermal Free Energies -100.354572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2324 2.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.6074 -5.6074 -3.5468 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License