GENERAL INFO

Title: 000181335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 6 O 2
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: -1098.47254269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9799 1.2462 1.3402 5.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2587 -94.7624 -102.5182 -1.2394 4.2908 1.4166

JOB |

Energies

Energy Value Units
SCF Done: -1098.47247983 Eh
Zero-point correction 0.204340 Eh
Thermal correction to Energy 0.223685 Eh
Thermal correction to Enthalpy 0.224629 Eh
Thermal correction to Gibbs Free Energy 0.153437 Eh
Sum of electronic and zero-point Energies -1098.268140 Eh
Sum of electronic and thermal Energies -1098.248795 Eh
Sum of electronic and thermal Enthalpies -1098.247851 Eh
Sum of electronic and thermal Free Energies -1098.319043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0933 1.1391 0.9561 5.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4234 -94.5435 -102.7907 0.0868 4.5946 -0.7612

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