GENERAL INFO

Title: 000073181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 2 N 2 O 3
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: -1950.43307161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0469 -3.8520 -3.8403 5.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2626 -164.3691 -164.0334 16.0692 8.4796 -0.5482

JOB |

Energies

Energy Value Units
SCF Done: -1950.43309593 Eh
Zero-point correction 0.323996 Eh
Thermal correction to Energy 0.348953 Eh
Thermal correction to Enthalpy 0.349898 Eh
Thermal correction to Gibbs Free Energy 0.262033 Eh
Sum of electronic and zero-point Energies -1950.109100 Eh
Sum of electronic and thermal Energies -1950.084143 Eh
Sum of electronic and thermal Enthalpies -1950.083198 Eh
Sum of electronic and thermal Free Energies -1950.171062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0716 3.7719 3.9061 5.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5922 -164.7304 -163.3190 -16.0780 -9.2899 -0.3109

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