GENERAL INFO

Title: 000068859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Cl 2 N 3 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: -2237.95352932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8794 3.8794 -3.2107 5.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0807 -197.6333 -193.7090 7.6819 1.9211 -5.5909

JOB |

Energies

Energy Value Units
SCF Done: -2237.95348432 Eh
Zero-point correction 0.458368 Eh
Thermal correction to Energy 0.491136 Eh
Thermal correction to Enthalpy 0.492080 Eh
Thermal correction to Gibbs Free Energy 0.386351 Eh
Sum of electronic and zero-point Energies -2237.495116 Eh
Sum of electronic and thermal Energies -2237.462349 Eh
Sum of electronic and thermal Enthalpies -2237.461404 Eh
Sum of electronic and thermal Free Energies -2237.567133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3926 4.9730 1.1127 5.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1421 -188.6465 -202.1727 5.0045 7.3817 -1.5409

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