GENERAL INFO

Title: 000009705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 Cl 2 N 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: -1883.25725655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.4480 -0.0076 0.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1357 -156.3776 -171.2771 0.0216 11.6374 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -1883.25727668 Eh
Zero-point correction 0.451044 Eh
Thermal correction to Energy 0.476843 Eh
Thermal correction to Enthalpy 0.477787 Eh
Thermal correction to Gibbs Free Energy 0.388986 Eh
Sum of electronic and zero-point Energies -1882.806232 Eh
Sum of electronic and thermal Energies -1882.780434 Eh
Sum of electronic and thermal Enthalpies -1882.779490 Eh
Sum of electronic and thermal Free Energies -1882.868290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.4481 0.0078 0.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0104 -156.2698 -170.4005 -0.0233 10.6238 -0.0039

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