GENERAL INFO

Title: 000067873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40885
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: -667.818880068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9059 0.1060 -0.0023 1.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6764 -52.6209 -64.3785 -0.1946 0.0112 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -667.818880780 Eh
Zero-point correction 0.093531 Eh
Thermal correction to Energy 0.101796 Eh
Thermal correction to Enthalpy 0.102740 Eh
Thermal correction to Gibbs Free Energy 0.059892 Eh
Sum of electronic and zero-point Energies -667.725350 Eh
Sum of electronic and thermal Energies -667.717085 Eh
Sum of electronic and thermal Enthalpies -667.716141 Eh
Sum of electronic and thermal Free Energies -667.758989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9062 0.1000 -0.0004 1.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3156 -52.6192 -64.3785 -0.1122 0.0011 -0.0006

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