GENERAL INFO

Title: 000215053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10F6O2
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: -1059.25303770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0763 -0.0512 0.3421 0.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5946 -95.4481 -90.4110 -4.0520 9.8473 -1.2553

JOB |

Energies

Energy Value Units
SCF Done: -1059.25300219 Eh
Zero-point correction 0.180485 Eh
Thermal correction to Energy 0.196222 Eh
Thermal correction to Enthalpy 0.197167 Eh
Thermal correction to Gibbs Free Energy 0.137362 Eh
Sum of electronic and zero-point Energies -1059.072517 Eh
Sum of electronic and thermal Energies -1059.056780 Eh
Sum of electronic and thermal Enthalpies -1059.055836 Eh
Sum of electronic and thermal Free Energies -1059.115640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0754 0.0040 -0.3462 0.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5069 -95.8587 -90.0844 2.8036 -10.2691 -0.2593

Report data Creative Commons License
This HTML file Creative Commons License