GENERAL INFO

Title: 000297560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12ClF9O
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: -1889.49342112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6557 -0.0474 0.1812 0.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4946 -135.8093 -140.1831 4.2781 -2.4443 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1889.49342603 Eh
Zero-point correction 0.096914 Eh
Thermal correction to Energy 0.117333 Eh
Thermal correction to Enthalpy 0.118277 Eh
Thermal correction to Gibbs Free Energy 0.045866 Eh
Sum of electronic and zero-point Energies -1889.396512 Eh
Sum of electronic and thermal Energies -1889.376093 Eh
Sum of electronic and thermal Enthalpies -1889.375149 Eh
Sum of electronic and thermal Free Energies -1889.447560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6617 -0.1613 -0.0350 0.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6048 -140.3709 -135.8637 2.5755 4.1612 0.0648

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