GENERAL INFO

Title: 000136270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 F 4 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: -705.109064349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4390 -2.1567 1.9161 2.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8909 -58.5134 -56.6425 -5.7034 -0.8314 -1.3336

JOB |

Energies

Energy Value Units
SCF Done: -705.109068070 Eh
Zero-point correction 0.105247 Eh
Thermal correction to Energy 0.116282 Eh
Thermal correction to Enthalpy 0.117226 Eh
Thermal correction to Gibbs Free Energy 0.068099 Eh
Sum of electronic and zero-point Energies -705.003821 Eh
Sum of electronic and thermal Energies -704.992786 Eh
Sum of electronic and thermal Enthalpies -704.991842 Eh
Sum of electronic and thermal Free Energies -705.040969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4082 -2.3943 -1.6176 2.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7406 -58.5014 -57.0748 5.6494 -1.5407 1.4455

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