GENERAL INFO

Title: 000140397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1350.19303387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7706 -0.7101 -0.0025 5.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8021 -103.5548 -106.5249 10.5613 -0.0208 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -1350.19301404 Eh
Zero-point correction 0.178185 Eh
Thermal correction to Energy 0.194065 Eh
Thermal correction to Enthalpy 0.195009 Eh
Thermal correction to Gibbs Free Energy 0.133309 Eh
Sum of electronic and zero-point Energies -1350.014829 Eh
Sum of electronic and thermal Energies -1349.998949 Eh
Sum of electronic and thermal Enthalpies -1349.998005 Eh
Sum of electronic and thermal Free Energies -1350.059705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7975 0.4364 -0.0011 5.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3182 -104.5055 -106.5252 10.8696 0.0120 -0.0045

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