GENERAL INFO

Title: 000250880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl4N2
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: -2606.94245846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0463 1.1413 -6.3725 6.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4430 -160.0720 -166.7479 -21.9656 -3.6729 1.2722

JOB |

Energies

Energy Value Units
SCF Done: -2606.94237308 Eh
Zero-point correction 0.312022 Eh
Thermal correction to Energy 0.335881 Eh
Thermal correction to Enthalpy 0.336826 Eh
Thermal correction to Gibbs Free Energy 0.251344 Eh
Sum of electronic and zero-point Energies -2606.630351 Eh
Sum of electronic and thermal Energies -2606.606492 Eh
Sum of electronic and thermal Enthalpies -2606.605547 Eh
Sum of electronic and thermal Free Energies -2606.691029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0488 6.4734 -0.0642 6.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4261 -159.9746 -160.8472 -0.5575 -23.2312 -0.0353

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