GENERAL INFO

Title: 000067052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 3 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: -1232.31814057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2063 0.8927 0.0044 5.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8713 -87.8453 -85.6711 5.8309 -0.0032 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1232.31823146 Eh
Zero-point correction 0.093249 Eh
Thermal correction to Energy 0.104401 Eh
Thermal correction to Enthalpy 0.105345 Eh
Thermal correction to Gibbs Free Energy 0.055508 Eh
Sum of electronic and zero-point Energies -1232.224982 Eh
Sum of electronic and thermal Energies -1232.213831 Eh
Sum of electronic and thermal Enthalpies -1232.212887 Eh
Sum of electronic and thermal Free Energies -1232.262723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0986 1.3794 0.0006 5.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6105 -86.5109 -85.6717 5.4912 -0.0016 -0.0013

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