GENERAL INFO

Title: 000067691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41057
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: -408.358447106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7018 1.2425 -0.1499 2.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1451 -45.8613 -56.8144 -4.6015 0.2143 -0.6631

JOB |

Energies

Energy Value Units
SCF Done: -408.358448663 Eh
Zero-point correction 0.122849 Eh
Thermal correction to Energy 0.130527 Eh
Thermal correction to Enthalpy 0.131471 Eh
Thermal correction to Gibbs Free Energy 0.090360 Eh
Sum of electronic and zero-point Energies -408.235599 Eh
Sum of electronic and thermal Energies -408.227922 Eh
Sum of electronic and thermal Enthalpies -408.226977 Eh
Sum of electronic and thermal Free Energies -408.268089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7237 1.2212 -0.0030 2.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2471 -45.6097 -56.8546 -4.4547 0.0097 0.0369

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