GENERAL INFO

Title: 000212229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl2N2O2
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: -1723.10886880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6317 -6.0477 -2.4478 6.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9881 -138.0112 -133.9299 -19.5886 1.8011 1.7213

JOB |

Energies

Energy Value Units
SCF Done: -1723.10875762 Eh
Zero-point correction 0.294199 Eh
Thermal correction to Energy 0.316116 Eh
Thermal correction to Enthalpy 0.317060 Eh
Thermal correction to Gibbs Free Energy 0.240396 Eh
Sum of electronic and zero-point Energies -1722.814559 Eh
Sum of electronic and thermal Energies -1722.792642 Eh
Sum of electronic and thermal Enthalpies -1722.791698 Eh
Sum of electronic and thermal Free Energies -1722.868362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8012 -5.6963 3.1434 6.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5176 -140.2415 -134.1476 20.4670 -1.2283 -0.3326

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