GENERAL INFO

Title: 000136251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 1 N 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: -576.818692712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6460 0.2171 2.4053 3.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5740 -67.0527 -69.8114 2.0384 16.8445 -1.0398

JOB |

Energies

Energy Value Units
SCF Done: -576.818728842 Eh
Zero-point correction 0.147425 Eh
Thermal correction to Energy 0.158033 Eh
Thermal correction to Enthalpy 0.158977 Eh
Thermal correction to Gibbs Free Energy 0.110368 Eh
Sum of electronic and zero-point Energies -576.671304 Eh
Sum of electronic and thermal Energies -576.660696 Eh
Sum of electronic and thermal Enthalpies -576.659751 Eh
Sum of electronic and thermal Free Energies -576.708361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3430 0.7352 -2.6085 3.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9162 -67.0728 -73.1711 4.5661 -16.7062 1.2164

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