GENERAL INFO

Title: 000009807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 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: -667.813908672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7742 1.6557 0.0045 5.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1984 -58.6759 -64.3459 0.4631 -0.0030 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -667.813907337 Eh
Zero-point correction 0.093724 Eh
Thermal correction to Energy 0.102813 Eh
Thermal correction to Enthalpy 0.103757 Eh
Thermal correction to Gibbs Free Energy 0.058801 Eh
Sum of electronic and zero-point Energies -667.720183 Eh
Sum of electronic and thermal Energies -667.711095 Eh
Sum of electronic and thermal Enthalpies -667.710151 Eh
Sum of electronic and thermal Free Energies -667.755106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7558 -1.7079 -0.0006 5.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9653 -58.6144 -64.3459 -0.1274 -0.0029 0.0004

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