GENERAL INFO

Title: 000142115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -657.826241171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3041 0.0024 -1.0082 1.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3310 -69.7735 -74.1188 0.0163 -5.7285 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -657.826241355 Eh
Zero-point correction 0.121824 Eh
Thermal correction to Energy 0.132110 Eh
Thermal correction to Enthalpy 0.133054 Eh
Thermal correction to Gibbs Free Energy 0.085199 Eh
Sum of electronic and zero-point Energies -657.704417 Eh
Sum of electronic and thermal Energies -657.694131 Eh
Sum of electronic and thermal Enthalpies -657.693187 Eh
Sum of electronic and thermal Free Energies -657.741042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2987 0.0032 -1.0153 1.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0149 -69.7735 -74.1099 0.0089 -5.4391 0.0043

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