GENERAL INFO

Title: 000211484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26ClN3O2
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: -1550.97451786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0833 -8.2508 1.2819 8.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2865 -164.7870 -160.6463 -16.8482 2.7183 -6.9676

JOB |

Energies

Energy Value Units
SCF Done: -1550.97447618 Eh
Zero-point correction 0.426615 Eh
Thermal correction to Energy 0.452932 Eh
Thermal correction to Enthalpy 0.453876 Eh
Thermal correction to Gibbs Free Energy 0.366701 Eh
Sum of electronic and zero-point Energies -1550.547861 Eh
Sum of electronic and thermal Energies -1550.521544 Eh
Sum of electronic and thermal Enthalpies -1550.520600 Eh
Sum of electronic and thermal Free Energies -1550.607775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4326 8.0640 2.1237 8.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1663 -158.6622 -166.6406 14.4655 1.6692 -6.8295

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