GENERAL INFO

Title: 000277470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18Cl2N2O3
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: -1988.60462124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0015 -1.0532 1.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2969 -182.6785 -158.5776 22.3701 0.0033 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1988.60456492 Eh
Zero-point correction 0.333437 Eh
Thermal correction to Energy 0.357962 Eh
Thermal correction to Enthalpy 0.358906 Eh
Thermal correction to Gibbs Free Energy 0.275882 Eh
Sum of electronic and zero-point Energies -1988.271127 Eh
Sum of electronic and thermal Energies -1988.246603 Eh
Sum of electronic and thermal Enthalpies -1988.245659 Eh
Sum of electronic and thermal Free Energies -1988.328683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0004 -1.0537 1.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3661 -150.6126 -159.1269 27.7015 0.0436 0.0098

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