GENERAL INFO

Title: 000294183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12F6O2
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: -1250.73453442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6954 -2.7335 -1.6605 7.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0481 -123.0325 -120.1881 -3.9217 1.8650 -0.0586

JOB |

Energies

Energy Value Units
SCF Done: -1250.73459682 Eh
Zero-point correction 0.229466 Eh
Thermal correction to Energy 0.249561 Eh
Thermal correction to Enthalpy 0.250505 Eh
Thermal correction to Gibbs Free Energy 0.180212 Eh
Sum of electronic and zero-point Energies -1250.505131 Eh
Sum of electronic and thermal Energies -1250.485036 Eh
Sum of electronic and thermal Enthalpies -1250.484092 Eh
Sum of electronic and thermal Free Energies -1250.554385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7218 2.2019 -2.2400 7.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1550 -122.7227 -120.5677 -3.8615 -1.1881 0.8108

Report data Creative Commons License
This HTML file Creative Commons License