GENERAL INFO

Title: 000285316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179389
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: -1608.77213334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2021 -0.7896 -0.0217 5.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8113 -114.8881 -120.7787 5.9625 -2.6183 0.5646

JOB |

Energies

Energy Value Units
SCF Done: -1608.77212529 Eh
Zero-point correction 0.270231 Eh
Thermal correction to Energy 0.287492 Eh
Thermal correction to Enthalpy 0.288436 Eh
Thermal correction to Gibbs Free Energy 0.223398 Eh
Sum of electronic and zero-point Energies -1608.501894 Eh
Sum of electronic and thermal Energies -1608.484634 Eh
Sum of electronic and thermal Enthalpies -1608.483690 Eh
Sum of electronic and thermal Free Energies -1608.548728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2498 -3.1022 -0.0278 5.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4353 -112.9548 -120.6082 -3.0038 -2.6677 -0.3924

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