GENERAL INFO

Title: 000239614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2F3N
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: -1699.70443885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1811 1.4750 1.7588 3.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2504 -115.8986 -110.2430 1.1950 1.0635 13.3002

JOB |

Energies

Energy Value Units
SCF Done: -1699.70450504 Eh
Zero-point correction 0.212815 Eh
Thermal correction to Energy 0.229846 Eh
Thermal correction to Enthalpy 0.230791 Eh
Thermal correction to Gibbs Free Energy 0.163905 Eh
Sum of electronic and zero-point Energies -1699.491690 Eh
Sum of electronic and thermal Energies -1699.474659 Eh
Sum of electronic and thermal Enthalpies -1699.473714 Eh
Sum of electronic and thermal Free Energies -1699.540600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0486 -1.5246 -1.9416 3.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0770 -112.9172 -112.3804 -0.1937 0.8171 14.1179

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