GENERAL INFO

Title: 000009659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 F 4 O 1
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: -708.478348875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2458 0.2687 -1.2817 4.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0006 -67.6867 -62.7966 -2.8141 4.6646 -2.0991

JOB |

Energies

Energy Value Units
SCF Done: -708.478344916 Eh
Zero-point correction 0.157536 Eh
Thermal correction to Energy 0.170385 Eh
Thermal correction to Enthalpy 0.171330 Eh
Thermal correction to Gibbs Free Energy 0.115673 Eh
Sum of electronic and zero-point Energies -708.320808 Eh
Sum of electronic and thermal Energies -708.307959 Eh
Sum of electronic and thermal Enthalpies -708.307015 Eh
Sum of electronic and thermal Free Energies -708.362672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2418 0.2115 -1.3053 4.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9381 -67.7586 -62.7422 -2.6223 4.7602 -2.0037

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