GENERAL INFO

Title: 000137581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 7
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: -1083.04563811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5858 -0.0396 -0.3953 4.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2339 -102.3366 -91.9028 0.3627 -0.5084 -0.7456

JOB |

Energies

Energy Value Units
SCF Done: -1083.04563535 Eh
Zero-point correction 0.151033 Eh
Thermal correction to Energy 0.166391 Eh
Thermal correction to Enthalpy 0.167336 Eh
Thermal correction to Gibbs Free Energy 0.105922 Eh
Sum of electronic and zero-point Energies -1082.894602 Eh
Sum of electronic and thermal Energies -1082.879244 Eh
Sum of electronic and thermal Enthalpies -1082.878300 Eh
Sum of electronic and thermal Free Energies -1082.939713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5871 0.0423 0.3797 4.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1260 -102.3625 -91.8823 -0.3404 0.5330 -0.5431

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