GENERAL INFO

Title: 000003683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 Cl 2 N 2 O 4
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: -2220.69849350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2125 4.0866 2.9798 8.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9139 -185.3236 -193.1147 -17.0629 0.1909 1.6948

JOB |

Energies

Energy Value Units
SCF Done: -2220.69850119 Eh
Zero-point correction 0.448395 Eh
Thermal correction to Energy 0.479448 Eh
Thermal correction to Enthalpy 0.480392 Eh
Thermal correction to Gibbs Free Energy 0.378713 Eh
Sum of electronic and zero-point Energies -2220.250106 Eh
Sum of electronic and thermal Energies -2220.219053 Eh
Sum of electronic and thermal Enthalpies -2220.218109 Eh
Sum of electronic and thermal Free Energies -2220.319788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4158 3.7872 2.8745 8.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7682 -183.2851 -193.5167 -14.4087 1.4112 1.5657

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