GENERAL INFO

Title: 000067651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 2 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: -774.159193851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6886 2.3391 0.0705 3.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7045 -90.1339 -92.8065 -10.0145 0.6408 1.7206

JOB |

Energies

Energy Value Units
SCF Done: -774.159203328 Eh
Zero-point correction 0.170734 Eh
Thermal correction to Energy 0.183545 Eh
Thermal correction to Enthalpy 0.184489 Eh
Thermal correction to Gibbs Free Energy 0.130388 Eh
Sum of electronic and zero-point Energies -773.988469 Eh
Sum of electronic and thermal Energies -773.975659 Eh
Sum of electronic and thermal Enthalpies -773.974715 Eh
Sum of electronic and thermal Free Energies -774.028815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7331 -1.7731 -1.4465 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9971 -92.3761 -91.1358 8.3898 5.6333 0.7779

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