GENERAL INFO

Title: 000158733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 F 2 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: -661.389747537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7751 -3.5887 1.1010 5.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3107 -72.7636 -69.2938 -7.9454 3.0096 -2.3247

JOB |

Energies

Energy Value Units
SCF Done: -661.389744990 Eh
Zero-point correction 0.187286 Eh
Thermal correction to Energy 0.201437 Eh
Thermal correction to Enthalpy 0.202381 Eh
Thermal correction to Gibbs Free Energy 0.145468 Eh
Sum of electronic and zero-point Energies -661.202459 Eh
Sum of electronic and thermal Energies -661.188308 Eh
Sum of electronic and thermal Enthalpies -661.187364 Eh
Sum of electronic and thermal Free Energies -661.244277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7605 3.5247 -1.3331 5.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6807 -73.4223 -68.9473 8.0105 -3.6530 -2.0263

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