GENERAL INFO

Title: 000101249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 1 O 2
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: -557.441625462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4891 1.7006 -1.2503 4.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2498 -56.6391 -62.4651 -5.1489 3.9193 -0.6657

JOB |

Energies

Energy Value Units
SCF Done: -557.441640326 Eh
Zero-point correction 0.107654 Eh
Thermal correction to Energy 0.117107 Eh
Thermal correction to Enthalpy 0.118051 Eh
Thermal correction to Gibbs Free Energy 0.071634 Eh
Sum of electronic and zero-point Energies -557.333986 Eh
Sum of electronic and thermal Energies -557.324533 Eh
Sum of electronic and thermal Enthalpies -557.323589 Eh
Sum of electronic and thermal Free Energies -557.370007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4905 -1.8113 1.0799 4.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2068 -56.5240 -62.6146 5.4236 -3.5200 0.0061

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