GENERAL INFO

Title: 000223093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H2F6
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: -866.121434351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5669 1.3925 0.0023 2.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0780 -77.0785 -71.2074 1.9544 0.0029 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -866.121434184 Eh
Zero-point correction 0.076961 Eh
Thermal correction to Energy 0.087927 Eh
Thermal correction to Enthalpy 0.088871 Eh
Thermal correction to Gibbs Free Energy 0.039412 Eh
Sum of electronic and zero-point Energies -866.044473 Eh
Sum of electronic and thermal Energies -866.033508 Eh
Sum of electronic and thermal Enthalpies -866.032563 Eh
Sum of electronic and thermal Free Energies -866.082022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5621 -1.4014 -0.0001 2.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6642 -77.0560 -71.2073 1.8016 0.0000 0.0000

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