GENERAL INFO

Title: 000009947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -483.512147017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6483 3.0929 -0.0019 5.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3110 -53.2452 -59.1254 6.3401 -0.0049 -0.0317

JOB |

Energies

Energy Value Units
SCF Done: -483.512142916 Eh
Zero-point correction 0.127765 Eh
Thermal correction to Energy 0.136422 Eh
Thermal correction to Enthalpy 0.137366 Eh
Thermal correction to Gibbs Free Energy 0.093245 Eh
Sum of electronic and zero-point Energies -483.384378 Eh
Sum of electronic and thermal Energies -483.375721 Eh
Sum of electronic and thermal Enthalpies -483.374777 Eh
Sum of electronic and thermal Free Energies -483.418898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6150 -3.1423 0.0013 5.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9880 -53.5202 -59.1255 6.1545 0.0019 0.0058

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