GENERAL INFO

Title: 000043313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 3 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: -2086.59008998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1038 2.3062 0.3119 3.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4730 -126.1033 -140.3449 9.2209 1.5055 1.2601

JOB |

Energies

Energy Value Units
SCF Done: -2086.59006430 Eh
Zero-point correction 0.209742 Eh
Thermal correction to Energy 0.227100 Eh
Thermal correction to Enthalpy 0.228044 Eh
Thermal correction to Gibbs Free Energy 0.161382 Eh
Sum of electronic and zero-point Energies -2086.380322 Eh
Sum of electronic and thermal Energies -2086.362965 Eh
Sum of electronic and thermal Enthalpies -2086.362020 Eh
Sum of electronic and thermal Free Energies -2086.428682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0853 2.3513 -0.0480 3.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9321 -126.1781 -140.4382 -7.0086 0.4827 0.0283

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