GENERAL INFO

Title: 000251413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155067
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: -2606.94728087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3941 -4.1614 2.3221 5.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2361 -160.3140 -163.5770 -2.0830 8.8402 -3.2502

JOB |

Energies

Energy Value Units
SCF Done: -2606.94724039 Eh
Zero-point correction 0.312477 Eh
Thermal correction to Energy 0.335962 Eh
Thermal correction to Enthalpy 0.336906 Eh
Thermal correction to Gibbs Free Energy 0.252093 Eh
Sum of electronic and zero-point Energies -2606.634764 Eh
Sum of electronic and thermal Energies -2606.611278 Eh
Sum of electronic and thermal Enthalpies -2606.610334 Eh
Sum of electronic and thermal Free Energies -2606.695147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4325 4.6869 -0.7464 5.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6042 -155.4051 -164.0003 6.8409 -7.2504 -2.6993

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