GENERAL INFO

Title: 000081865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 4 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: -781.213250654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7932 -1.2722 -0.0908 3.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7928 -70.1008 -67.4513 -7.5795 4.8494 -0.0992

JOB |

Energies

Energy Value Units
SCF Done: -781.213236266 Eh
Zero-point correction 0.116299 Eh
Thermal correction to Energy 0.128704 Eh
Thermal correction to Enthalpy 0.129648 Eh
Thermal correction to Gibbs Free Energy 0.075628 Eh
Sum of electronic and zero-point Energies -781.096937 Eh
Sum of electronic and thermal Energies -781.084532 Eh
Sum of electronic and thermal Enthalpies -781.083588 Eh
Sum of electronic and thermal Free Energies -781.137608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7464 1.3281 -0.3497 3.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4469 -70.5825 -67.6934 -8.0662 -3.0658 0.3165

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