GENERAL INFO

Title: 000265447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2N2O2
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: -1914.62721245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2959 -1.3623 0.1498 1.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1200 -172.7326 -152.7799 3.5942 -0.1176 5.9907

JOB |

Energies

Energy Value Units
SCF Done: -1914.62718622 Eh
Zero-point correction 0.350656 Eh
Thermal correction to Energy 0.375626 Eh
Thermal correction to Enthalpy 0.376570 Eh
Thermal correction to Gibbs Free Energy 0.290665 Eh
Sum of electronic and zero-point Energies -1914.276530 Eh
Sum of electronic and thermal Energies -1914.251561 Eh
Sum of electronic and thermal Enthalpies -1914.250616 Eh
Sum of electronic and thermal Free Energies -1914.336521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2678 -1.2532 -0.5706 1.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3512 -173.0744 -152.7245 3.6749 1.9343 -6.0162

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