GENERAL INFO

Title: 000299421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16F6O3
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: -1290.20646668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5029 -3.2291 0.2907 4.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6694 -119.1622 -127.3608 7.2388 0.2024 9.7301

JOB |

Energies

Energy Value Units
SCF Done: -1290.20646623 Eh
Zero-point correction 0.268416 Eh
Thermal correction to Energy 0.292362 Eh
Thermal correction to Enthalpy 0.293306 Eh
Thermal correction to Gibbs Free Energy 0.213500 Eh
Sum of electronic and zero-point Energies -1289.938051 Eh
Sum of electronic and thermal Energies -1289.914104 Eh
Sum of electronic and thermal Enthalpies -1289.913160 Eh
Sum of electronic and thermal Free Energies -1289.992967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5972 2.9641 -1.1141 4.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3854 -116.5153 -130.7089 -7.9373 1.1225 6.9893

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