GENERAL INFO

Title: 000068018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 O 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: -484.709753900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1086 1.1327 0.1615 3.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4077 -52.0596 -61.1230 -5.3516 0.0118 0.0847

JOB |

Energies

Energy Value Units
SCF Done: -484.709740412 Eh
Zero-point correction 0.149641 Eh
Thermal correction to Energy 0.159011 Eh
Thermal correction to Enthalpy 0.159955 Eh
Thermal correction to Gibbs Free Energy 0.114846 Eh
Sum of electronic and zero-point Energies -484.560099 Eh
Sum of electronic and thermal Energies -484.550730 Eh
Sum of electronic and thermal Enthalpies -484.549786 Eh
Sum of electronic and thermal Free Energies -484.594895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1155 -1.1252 0.0018 3.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9045 -52.1061 -61.1255 -5.2375 -0.0050 0.0023

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