GENERAL INFO

Title: 000272486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Cl4NO
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: -2625.65051645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4788 -1.8152 2.1715 4.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1908 -158.5202 -156.3610 -1.2508 9.7247 14.3700

JOB |

Energies

Energy Value Units
SCF Done: -2625.65052063 Eh
Zero-point correction 0.277092 Eh
Thermal correction to Energy 0.300142 Eh
Thermal correction to Enthalpy 0.301086 Eh
Thermal correction to Gibbs Free Energy 0.221495 Eh
Sum of electronic and zero-point Energies -2625.373429 Eh
Sum of electronic and thermal Energies -2625.350379 Eh
Sum of electronic and thermal Enthalpies -2625.349434 Eh
Sum of electronic and thermal Free Energies -2625.429025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5561 1.8718 -1.9900 4.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6226 -159.4621 -155.1646 2.8383 -9.7193 13.9840

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