GENERAL INFO

Title: 000005620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -2034.74038038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4734 -2.5838 3.3636 4.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5052 -174.3575 -168.2122 6.7853 -20.9185 -0.3717

JOB |

Energies

Energy Value Units
SCF Done: -2034.74017008 Eh
Zero-point correction 0.482601 Eh
Thermal correction to Energy 0.508702 Eh
Thermal correction to Enthalpy 0.509646 Eh
Thermal correction to Gibbs Free Energy 0.424294 Eh
Sum of electronic and zero-point Energies -2034.257569 Eh
Sum of electronic and thermal Energies -2034.231468 Eh
Sum of electronic and thermal Enthalpies -2034.230524 Eh
Sum of electronic and thermal Free Energies -2034.315876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7853 2.8563 2.8626 4.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9313 -171.4827 -168.1160 4.7600 17.8885 4.1649

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