GENERAL INFO

Title: 000256874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22Cl2N2O2
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: -1915.83062189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6352 0.3865 2.6971 4.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7565 -172.2648 -152.2014 6.2648 5.5205 -11.2752

JOB |

Energies

Energy Value Units
SCF Done: -1915.83052419 Eh
Zero-point correction 0.375047 Eh
Thermal correction to Energy 0.400001 Eh
Thermal correction to Enthalpy 0.400945 Eh
Thermal correction to Gibbs Free Energy 0.314672 Eh
Sum of electronic and zero-point Energies -1915.455477 Eh
Sum of electronic and thermal Energies -1915.430523 Eh
Sum of electronic and thermal Enthalpies -1915.429579 Eh
Sum of electronic and thermal Free Energies -1915.515852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6649 0.3910 2.6559 4.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4075 -164.1506 -160.5328 4.0146 -9.0584 14.9157

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