GENERAL INFO

Title: 000024791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 3 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: -1995.43638882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9412 -1.6450 2.0298 4.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0331 -110.8039 -113.0607 9.0713 -4.6221 2.4006

JOB |

Energies

Energy Value Units
SCF Done: -1995.43640233 Eh
Zero-point correction 0.170252 Eh
Thermal correction to Energy 0.187144 Eh
Thermal correction to Enthalpy 0.188088 Eh
Thermal correction to Gibbs Free Energy 0.122209 Eh
Sum of electronic and zero-point Energies -1995.266151 Eh
Sum of electronic and thermal Energies -1995.249259 Eh
Sum of electronic and thermal Enthalpies -1995.248315 Eh
Sum of electronic and thermal Free Energies -1995.314194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7947 1.0863 2.6031 4.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3947 -110.0864 -114.2025 -1.9419 -11.2412 -2.9750

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