GENERAL INFO

Title: 000136303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -409.577521397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6110 -0.0002 -0.2840 2.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8964 -46.3779 -56.1961 0.0008 -0.1639 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -409.577521596 Eh
Zero-point correction 0.145747 Eh
Thermal correction to Energy 0.154086 Eh
Thermal correction to Enthalpy 0.155030 Eh
Thermal correction to Gibbs Free Energy 0.112101 Eh
Sum of electronic and zero-point Energies -409.431775 Eh
Sum of electronic and thermal Energies -409.423436 Eh
Sum of electronic and thermal Enthalpies -409.422491 Eh
Sum of electronic and thermal Free Energies -409.465421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6109 0.0001 -0.2851 2.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2110 -46.3779 -56.1805 0.0002 0.2176 0.0004

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