GENERAL INFO

Title: 000067568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -636.951754977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3319 2.5224 -1.4365 3.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7331 -70.4236 -83.5847 -1.6423 4.9720 -0.4834

JOB |

Energies

Energy Value Units
SCF Done: -636.951764366 Eh
Zero-point correction 0.173294 Eh
Thermal correction to Energy 0.184703 Eh
Thermal correction to Enthalpy 0.185647 Eh
Thermal correction to Gibbs Free Energy 0.135782 Eh
Sum of electronic and zero-point Energies -636.778470 Eh
Sum of electronic and thermal Energies -636.767061 Eh
Sum of electronic and thermal Enthalpies -636.766117 Eh
Sum of electronic and thermal Free Energies -636.815982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3364 2.6791 1.1123 3.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1245 -69.8505 -84.1244 1.5269 4.9871 -1.5833

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