GENERAL INFO

Title: 000145114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 6
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: -1175.38509142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 -7.0959 0.0589 7.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7933 -116.5195 -117.5754 -0.0141 -0.0151 -4.1396

JOB |

Energies

Energy Value Units
SCF Done: -1175.38509105 Eh
Zero-point correction 0.212273 Eh
Thermal correction to Energy 0.227906 Eh
Thermal correction to Enthalpy 0.228850 Eh
Thermal correction to Gibbs Free Energy 0.168060 Eh
Sum of electronic and zero-point Energies -1175.172819 Eh
Sum of electronic and thermal Energies -1175.157185 Eh
Sum of electronic and thermal Enthalpies -1175.156241 Eh
Sum of electronic and thermal Free Energies -1175.217031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 7.0960 -0.0441 7.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7933 -114.5848 -117.5929 0.0113 0.0129 -4.1181

Report data Creative Commons License
This HTML file Creative Commons License