GENERAL INFO

Title: 000296490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClF3N2O2
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: -1404.19929249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2985 -3.3336 0.8180 3.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4326 -106.5109 -117.1952 6.6501 -5.0948 5.2712

JOB |

Energies

Energy Value Units
SCF Done: -1404.19927419 Eh
Zero-point correction 0.170549 Eh
Thermal correction to Energy 0.187808 Eh
Thermal correction to Enthalpy 0.188752 Eh
Thermal correction to Gibbs Free Energy 0.121269 Eh
Sum of electronic and zero-point Energies -1404.028725 Eh
Sum of electronic and thermal Energies -1404.011466 Eh
Sum of electronic and thermal Enthalpies -1404.010522 Eh
Sum of electronic and thermal Free Energies -1404.078005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3103 3.3451 -0.7626 3.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4313 -111.6971 -110.7532 9.5757 0.4423 -6.9989

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