GENERAL INFO

Title: 000009963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 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: -757.024298769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9944 3.6679 0.0028 4.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6117 -71.7806 -75.7710 1.2144 -0.0010 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -757.024298823 Eh
Zero-point correction 0.115570 Eh
Thermal correction to Energy 0.125864 Eh
Thermal correction to Enthalpy 0.126808 Eh
Thermal correction to Gibbs Free Energy 0.078990 Eh
Sum of electronic and zero-point Energies -756.908729 Eh
Sum of electronic and thermal Energies -756.898435 Eh
Sum of electronic and thermal Enthalpies -756.897491 Eh
Sum of electronic and thermal Free Energies -756.945309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0196 3.6471 -0.0001 4.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2127 -71.3930 -75.7709 -0.8246 0.0018 0.0006

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