GENERAL INFO

Title: 000076093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -486.893987599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9336 0.6255 -0.0187 2.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3831 -58.5813 -66.6835 3.4622 -0.0870 -0.4158

JOB |

Energies

Energy Value Units
SCF Done: -486.893979030 Eh
Zero-point correction 0.182120 Eh
Thermal correction to Energy 0.191057 Eh
Thermal correction to Enthalpy 0.192001 Eh
Thermal correction to Gibbs Free Energy 0.148212 Eh
Sum of electronic and zero-point Energies -486.711859 Eh
Sum of electronic and thermal Energies -486.702922 Eh
Sum of electronic and thermal Enthalpies -486.701978 Eh
Sum of electronic and thermal Free Energies -486.745767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9381 0.6043 -0.0161 2.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7230 -58.5009 -66.6861 3.3450 -0.0728 -0.3905

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