GENERAL INFO

Title: 000298213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H3F7O
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: -1231.86452364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8101 -1.5813 1.7351 2.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9443 -119.1283 -112.9175 -8.9675 -10.4849 0.6466

JOB |

Energies

Energy Value Units
SCF Done: -1231.86452150 Eh
Zero-point correction 0.123175 Eh
Thermal correction to Energy 0.139538 Eh
Thermal correction to Enthalpy 0.140482 Eh
Thermal correction to Gibbs Free Energy 0.079486 Eh
Sum of electronic and zero-point Energies -1231.741346 Eh
Sum of electronic and thermal Energies -1231.724983 Eh
Sum of electronic and thermal Enthalpies -1231.724039 Eh
Sum of electronic and thermal Free Energies -1231.785035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7886 -1.5869 1.7398 2.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8682 -119.2828 -112.7261 -8.7029 -10.7077 0.6078

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