GENERAL INFO

Title: 000036944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 6 O 2
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: -1212.67116524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6876 2.1298 0.4460 7.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1977 -119.5800 -112.5380 -1.5539 1.9041 -1.7422

JOB |

Energies

Energy Value Units
SCF Done: -1212.67120917 Eh
Zero-point correction 0.224570 Eh
Thermal correction to Energy 0.243707 Eh
Thermal correction to Enthalpy 0.244651 Eh
Thermal correction to Gibbs Free Energy 0.176405 Eh
Sum of electronic and zero-point Energies -1212.446639 Eh
Sum of electronic and thermal Energies -1212.427502 Eh
Sum of electronic and thermal Enthalpies -1212.426558 Eh
Sum of electronic and thermal Free Energies -1212.494804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7310 -1.9958 0.4067 7.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4252 -119.1089 -112.8957 1.2379 -2.5257 2.0975

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