GENERAL INFO

Title: 000196938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -2070.41778319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5924 -0.1255 2.0678 3.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5807 -179.6281 -187.7858 11.2814 -21.3821 3.9879

JOB |

Energies

Energy Value Units
SCF Done: -2070.41783001 Eh
Zero-point correction 0.443365 Eh
Thermal correction to Energy 0.470847 Eh
Thermal correction to Enthalpy 0.471791 Eh
Thermal correction to Gibbs Free Energy 0.381466 Eh
Sum of electronic and zero-point Energies -2069.974465 Eh
Sum of electronic and thermal Energies -2069.946983 Eh
Sum of electronic and thermal Enthalpies -2069.946039 Eh
Sum of electronic and thermal Free Energies -2070.036364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2381 -0.5304 -2.3916 3.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9926 -178.2222 -182.3041 1.8953 20.3026 -3.3288

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