GENERAL INFO

Title: 000067883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -408.358322609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9131 0.2626 0.0166 1.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1862 -43.4843 -56.8241 -0.8442 0.0703 -0.6485

JOB |

Energies

Energy Value Units
SCF Done: -408.358321578 Eh
Zero-point correction 0.122820 Eh
Thermal correction to Energy 0.130506 Eh
Thermal correction to Enthalpy 0.131450 Eh
Thermal correction to Gibbs Free Energy 0.090327 Eh
Sum of electronic and zero-point Energies -408.235502 Eh
Sum of electronic and thermal Energies -408.227815 Eh
Sum of electronic and thermal Enthalpies -408.226871 Eh
Sum of electronic and thermal Free Energies -408.267995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9112 0.2769 0.0014 1.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0710 -43.4598 -56.8562 -0.9078 -0.0019 0.0042

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