GENERAL INFO

Title: 000067764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -481.358700560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8521 -0.2447 -0.0004 0.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2440 -40.5260 -54.1201 0.0530 -0.0003 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -481.358701073 Eh
Zero-point correction 0.097689 Eh
Thermal correction to Energy 0.105407 Eh
Thermal correction to Enthalpy 0.106351 Eh
Thermal correction to Gibbs Free Energy 0.065815 Eh
Sum of electronic and zero-point Energies -481.261012 Eh
Sum of electronic and thermal Energies -481.253294 Eh
Sum of electronic and thermal Enthalpies -481.252350 Eh
Sum of electronic and thermal Free Energies -481.292887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8360 -0.2953 0.0004 0.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2146 -40.6325 -54.1200 -1.0056 -0.0003 -0.0013

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