GENERAL INFO

Title: 000122933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 6 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: -1019.79186600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3720 3.3039 -0.4773 3.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3586 -92.4637 -89.4912 6.7551 0.5164 -2.9782

JOB |

Energies

Energy Value Units
SCF Done: -1019.79183618 Eh
Zero-point correction 0.136408 Eh
Thermal correction to Energy 0.151460 Eh
Thermal correction to Enthalpy 0.152404 Eh
Thermal correction to Gibbs Free Energy 0.089636 Eh
Sum of electronic and zero-point Energies -1019.655428 Eh
Sum of electronic and thermal Energies -1019.640376 Eh
Sum of electronic and thermal Enthalpies -1019.639432 Eh
Sum of electronic and thermal Free Energies -1019.702201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4757 3.5127 0.6788 3.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5811 -89.8759 -89.4774 -2.9729 2.4154 3.0810

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