GENERAL INFO

Title: 000067975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 1 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: -597.935523430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6122 0.1199 0.0001 0.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8794 -75.0739 -70.5632 12.0916 -0.0016 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -597.935528100 Eh
Zero-point correction 0.159382 Eh
Thermal correction to Energy 0.170682 Eh
Thermal correction to Enthalpy 0.171627 Eh
Thermal correction to Gibbs Free Energy 0.121062 Eh
Sum of electronic and zero-point Energies -597.776146 Eh
Sum of electronic and thermal Energies -597.764846 Eh
Sum of electronic and thermal Enthalpies -597.763902 Eh
Sum of electronic and thermal Free Energies -597.814466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6135 0.1135 0.0001 0.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7622 -75.3424 -70.5634 11.8189 -0.0014 -0.0012

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