GENERAL INFO

Title: 000137074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 F 2 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: -505.614405291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2748 0.8900 0.0008 0.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9976 -44.9107 -46.9137 -13.5123 -0.0022 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -505.614405959 Eh
Zero-point correction 0.099512 Eh
Thermal correction to Energy 0.108589 Eh
Thermal correction to Enthalpy 0.109533 Eh
Thermal correction to Gibbs Free Energy 0.062138 Eh
Sum of electronic and zero-point Energies -505.514894 Eh
Sum of electronic and thermal Energies -505.505817 Eh
Sum of electronic and thermal Enthalpies -505.504873 Eh
Sum of electronic and thermal Free Energies -505.552268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2471 0.8981 -0.0005 0.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1295 -45.7060 -46.9136 13.4935 0.0014 -0.0007

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