GENERAL INFO

Title: 000067649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41098
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: -774.151732201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8303 -4.2739 -1.0555 4.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4837 -93.1763 -92.8237 3.5913 5.7191 -2.1328

JOB |

Energies

Energy Value Units
SCF Done: -774.151718509 Eh
Zero-point correction 0.170610 Eh
Thermal correction to Energy 0.183484 Eh
Thermal correction to Enthalpy 0.184428 Eh
Thermal correction to Gibbs Free Energy 0.130131 Eh
Sum of electronic and zero-point Energies -773.981109 Eh
Sum of electronic and thermal Energies -773.968234 Eh
Sum of electronic and thermal Enthalpies -773.967290 Eh
Sum of electronic and thermal Free Energies -774.021588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7464 -4.0963 -1.7032 4.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5536 -95.6488 -91.5215 -4.6347 0.3734 0.2431

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