GENERAL INFO

Title: 000262927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22ClN3
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: -1398.29365307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3589 -0.3827 2.8822 8.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3196 -156.4642 -131.6975 0.5088 -6.1820 0.5987

JOB |

Energies

Energy Value Units
SCF Done: -1398.29360759 Eh
Zero-point correction 0.374003 Eh
Thermal correction to Energy 0.397004 Eh
Thermal correction to Enthalpy 0.397948 Eh
Thermal correction to Gibbs Free Energy 0.319739 Eh
Sum of electronic and zero-point Energies -1397.919604 Eh
Sum of electronic and thermal Energies -1397.896604 Eh
Sum of electronic and thermal Enthalpies -1397.895660 Eh
Sum of electronic and thermal Free Energies -1397.973869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3544 -2.7828 0.8851 8.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4650 -132.6114 -155.7392 -5.3571 2.3573 -4.3019

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