GENERAL INFO

Title: 000092755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Br 1 F 13
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1538.49578697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9427 0.8619 -0.2811 1.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7575 -121.4669 -123.3623 4.7415 -1.7814 -0.7855

JOB |

Energies

Energy Value Units
SCF Done: -1538.49578379 Eh
Zero-point correction 0.067030 Eh
Thermal correction to Energy 0.087068 Eh
Thermal correction to Enthalpy 0.088012 Eh
Thermal correction to Gibbs Free Energy 0.017288 Eh
Sum of electronic and zero-point Energies -1538.428753 Eh
Sum of electronic and thermal Energies -1538.408716 Eh
Sum of electronic and thermal Enthalpies -1538.407772 Eh
Sum of electronic and thermal Free Energies -1538.478496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0470 -0.7739 0.1265 1.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7091 -122.5604 -123.6042 3.8015 -0.4958 -0.2373

Report data Creative Commons License
This HTML file Creative Commons License