GENERAL INFO

Title: 000009973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -519.439804831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3654 -1.3513 0.0002 1.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4209 -52.1003 -58.3959 6.7416 -0.0012 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -519.439808871 Eh
Zero-point correction 0.104135 Eh
Thermal correction to Energy 0.112307 Eh
Thermal correction to Enthalpy 0.113251 Eh
Thermal correction to Gibbs Free Energy 0.070646 Eh
Sum of electronic and zero-point Energies -519.335674 Eh
Sum of electronic and thermal Energies -519.327502 Eh
Sum of electronic and thermal Enthalpies -519.326558 Eh
Sum of electronic and thermal Free Energies -519.369163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3899 -1.3444 0.0002 1.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1873 -52.4023 -58.3960 6.8375 -0.0013 -0.0014

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