GENERAL INFO

Title: 000037141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 F 7 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: -1309.40655381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2273 2.4864 0.1750 6.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9096 -123.9094 -119.5999 1.7945 7.9108 -2.7723

JOB |

Energies

Energy Value Units
SCF Done: -1309.40652832 Eh
Zero-point correction 0.169251 Eh
Thermal correction to Energy 0.189427 Eh
Thermal correction to Enthalpy 0.190371 Eh
Thermal correction to Gibbs Free Energy 0.116812 Eh
Sum of electronic and zero-point Energies -1309.237278 Eh
Sum of electronic and thermal Energies -1309.217102 Eh
Sum of electronic and thermal Enthalpies -1309.216157 Eh
Sum of electronic and thermal Free Energies -1309.289716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0855 -2.6378 -1.0007 6.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4327 -125.3159 -119.2968 3.8560 -5.5686 1.5302

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