GENERAL INFO

Title: 000123116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 6 O 4
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: -1169.06329600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.9535 -0.0007 0.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7274 -107.6526 -96.9074 0.0038 10.3140 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1169.06329261 Eh
Zero-point correction 0.133210 Eh
Thermal correction to Energy 0.151887 Eh
Thermal correction to Enthalpy 0.152831 Eh
Thermal correction to Gibbs Free Energy 0.084029 Eh
Sum of electronic and zero-point Energies -1168.930083 Eh
Sum of electronic and thermal Energies -1168.911406 Eh
Sum of electronic and thermal Enthalpies -1168.910462 Eh
Sum of electronic and thermal Free Energies -1168.979264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.9535 -0.0008 0.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5344 -107.5751 -97.1001 0.0057 -9.9877 -0.0017

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