GENERAL INFO

Title: 000023094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Cl 2 F 3 N 3 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: -1839.11963238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5542 7.1522 0.6264 7.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8008 -114.9321 -118.1293 2.7599 -1.0919 0.2178

JOB |

Energies

Energy Value Units
SCF Done: -1839.11967340 Eh
Zero-point correction 0.100398 Eh
Thermal correction to Energy 0.116094 Eh
Thermal correction to Enthalpy 0.117038 Eh
Thermal correction to Gibbs Free Energy 0.053887 Eh
Sum of electronic and zero-point Energies -1839.019275 Eh
Sum of electronic and thermal Energies -1839.003580 Eh
Sum of electronic and thermal Enthalpies -1839.002636 Eh
Sum of electronic and thermal Free Energies -1839.065786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1118 -7.1999 0.0141 7.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1085 -115.9324 -118.0432 4.8272 1.0556 0.0604

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