GENERAL INFO

Title: 000250646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2N2O
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: -1608.78369966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0547 -2.7814 -0.6432 6.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6222 -118.7323 -122.8588 7.2798 1.0122 2.3665

JOB |

Energies

Energy Value Units
SCF Done: -1608.78368631 Eh
Zero-point correction 0.270505 Eh
Thermal correction to Energy 0.287060 Eh
Thermal correction to Enthalpy 0.288004 Eh
Thermal correction to Gibbs Free Energy 0.225195 Eh
Sum of electronic and zero-point Energies -1608.513182 Eh
Sum of electronic and thermal Energies -1608.496627 Eh
Sum of electronic and thermal Enthalpies -1608.495683 Eh
Sum of electronic and thermal Free Energies -1608.558491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0010 2.9542 -0.2613 6.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6172 -118.5923 -123.3080 8.0481 -0.6289 -1.8581

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