GENERAL INFO

Title: 000052104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1875.41467854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8037 -0.9281 -0.1269 2.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1514 -167.3864 -152.3390 -6.1504 0.8567 5.2476

JOB |

Energies

Energy Value Units
SCF Done: -1875.41467809 Eh
Zero-point correction 0.324364 Eh
Thermal correction to Energy 0.347282 Eh
Thermal correction to Enthalpy 0.348226 Eh
Thermal correction to Gibbs Free Energy 0.267893 Eh
Sum of electronic and zero-point Energies -1875.090314 Eh
Sum of electronic and thermal Energies -1875.067396 Eh
Sum of electronic and thermal Enthalpies -1875.066452 Eh
Sum of electronic and thermal Free Energies -1875.146785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9417 -0.2752 0.0917 2.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7565 -167.3997 -154.1090 1.5567 -0.1918 -7.4025

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