GENERAL INFO

Title: 000115203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 2 N 2 O 2
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: -1647.05988792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2687 2.8569 -3.1917 4.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3533 -116.1170 -119.6319 -7.7865 -1.0304 -2.4318

JOB |

Energies

Energy Value Units
SCF Done: -1647.05991315 Eh
Zero-point correction 0.288642 Eh
Thermal correction to Energy 0.307398 Eh
Thermal correction to Enthalpy 0.308343 Eh
Thermal correction to Gibbs Free Energy 0.241985 Eh
Sum of electronic and zero-point Energies -1646.771271 Eh
Sum of electronic and thermal Energies -1646.752515 Eh
Sum of electronic and thermal Enthalpies -1646.751571 Eh
Sum of electronic and thermal Free Energies -1646.817928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.5774 3.4318 4.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5584 -116.6099 -118.7871 5.6297 -3.9065 3.0316

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