GENERAL INFO

Title: 000261757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl3NO2
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: -2160.55013295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5244 -0.3788 -1.5989 2.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6786 -134.2854 -145.4056 12.0691 -10.2508 -1.5567

JOB |

Energies

Energy Value Units
SCF Done: -2160.55013355 Eh
Zero-point correction 0.190489 Eh
Thermal correction to Energy 0.209104 Eh
Thermal correction to Enthalpy 0.210048 Eh
Thermal correction to Gibbs Free Energy 0.142319 Eh
Sum of electronic and zero-point Energies -2160.359645 Eh
Sum of electronic and thermal Energies -2160.341030 Eh
Sum of electronic and thermal Enthalpies -2160.340085 Eh
Sum of electronic and thermal Free Energies -2160.407815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4814 0.3807 -1.6385 2.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0868 -131.7185 -145.9026 11.1666 9.0792 1.6471

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