GENERAL INFO

Title: 000213617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22ClN3O
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: -1549.54487122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7832 1.0804 -0.8692 3.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8827 -154.0630 -170.7308 21.7548 -3.0810 3.3104

JOB |

Energies

Energy Value Units
SCF Done: -1549.54486944 Eh
Zero-point correction 0.392179 Eh
Thermal correction to Energy 0.416131 Eh
Thermal correction to Enthalpy 0.417075 Eh
Thermal correction to Gibbs Free Energy 0.334488 Eh
Sum of electronic and zero-point Energies -1549.152691 Eh
Sum of electronic and thermal Energies -1549.128739 Eh
Sum of electronic and thermal Enthalpies -1549.127794 Eh
Sum of electronic and thermal Free Energies -1549.210381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7528 1.1039 -0.9337 3.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4105 -154.6956 -171.0356 21.2435 -3.2304 3.0885

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