GENERAL INFO

Title: 000183981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 F 2 N 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: -789.259265280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2851 0.0025 0.0032 4.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5457 -103.0612 -84.5895 0.0188 0.0113 -3.8128

JOB |

Energies

Energy Value Units
SCF Done: -789.259257936 Eh
Zero-point correction 0.152027 Eh
Thermal correction to Energy 0.164509 Eh
Thermal correction to Enthalpy 0.165453 Eh
Thermal correction to Gibbs Free Energy 0.111807 Eh
Sum of electronic and zero-point Energies -789.107231 Eh
Sum of electronic and thermal Energies -789.094749 Eh
Sum of electronic and thermal Enthalpies -789.093805 Eh
Sum of electronic and thermal Free Energies -789.147451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2854 0.0028 0.0045 4.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4870 -102.4161 -85.2346 0.0244 0.0180 -5.1029

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