GENERAL INFO

Title: 000291979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22ClN3O
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: -1511.50394773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0564 1.4757 1.3557 4.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2049 -143.4916 -158.7311 0.7862 4.7835 6.7245

JOB |

Energies

Energy Value Units
SCF Done: -1511.50392329 Eh
Zero-point correction 0.387790 Eh
Thermal correction to Energy 0.410456 Eh
Thermal correction to Enthalpy 0.411400 Eh
Thermal correction to Gibbs Free Energy 0.334551 Eh
Sum of electronic and zero-point Energies -1511.116134 Eh
Sum of electronic and thermal Energies -1511.093467 Eh
Sum of electronic and thermal Enthalpies -1511.092523 Eh
Sum of electronic and thermal Free Energies -1511.169373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0780 -1.4667 1.3001 4.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5805 -144.3930 -157.9589 1.0595 -3.7835 -7.0605

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