GENERAL INFO

Title: 000104225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 5 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: -958.893475770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5892 2.9194 0.0079 3.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0943 -90.2916 -87.1575 6.9194 -0.0260 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -958.893479449 Eh
Zero-point correction 0.163152 Eh
Thermal correction to Energy 0.179395 Eh
Thermal correction to Enthalpy 0.180339 Eh
Thermal correction to Gibbs Free Energy 0.115954 Eh
Sum of electronic and zero-point Energies -958.730327 Eh
Sum of electronic and thermal Energies -958.714084 Eh
Sum of electronic and thermal Enthalpies -958.713140 Eh
Sum of electronic and thermal Free Energies -958.777526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6034 2.9067 0.0082 3.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3537 -90.5352 -87.1576 7.1954 -0.0294 -0.0084

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