GENERAL INFO

Title: 000256327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClF3N3O2
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: -1459.51022799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6754 1.9062 -0.2388 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2830 -118.6070 -115.8427 -2.3446 0.3669 -0.5453

JOB |

Energies

Energy Value Units
SCF Done: -1459.51022509 Eh
Zero-point correction 0.188199 Eh
Thermal correction to Energy 0.205545 Eh
Thermal correction to Enthalpy 0.206489 Eh
Thermal correction to Gibbs Free Energy 0.139774 Eh
Sum of electronic and zero-point Energies -1459.322026 Eh
Sum of electronic and thermal Energies -1459.304680 Eh
Sum of electronic and thermal Enthalpies -1459.303736 Eh
Sum of electronic and thermal Free Energies -1459.370451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5733 1.9921 0.2323 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1113 -118.4911 -115.8493 4.7858 0.2441 0.5188

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