GENERAL INFO

Title: 000010008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 1
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: -331.070609696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1133 0.0000 0.0000 2.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9924 -33.1359 -43.5309 0.0000 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -331.070609697 Eh
Zero-point correction 0.090413 Eh
Thermal correction to Energy 0.095713 Eh
Thermal correction to Enthalpy 0.096657 Eh
Thermal correction to Gibbs Free Energy 0.061433 Eh
Sum of electronic and zero-point Energies -330.980197 Eh
Sum of electronic and thermal Energies -330.974897 Eh
Sum of electronic and thermal Enthalpies -330.973953 Eh
Sum of electronic and thermal Free Energies -331.009176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1133 0.0000 0.0000 2.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7640 -33.1359 -43.5309 0.0000 0.0000 0.0001

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