GENERAL INFO

Title: 000213949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20ClN3O2
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: -1661.54223013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4216 0.8570 4.3886 5.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3960 -159.0138 -193.1654 -6.9616 -0.3203 19.9222

JOB |

Energies

Energy Value Units
SCF Done: -1661.54222340 Eh
Zero-point correction 0.378357 Eh
Thermal correction to Energy 0.403672 Eh
Thermal correction to Enthalpy 0.404616 Eh
Thermal correction to Gibbs Free Energy 0.320942 Eh
Sum of electronic and zero-point Energies -1661.163866 Eh
Sum of electronic and thermal Energies -1661.138552 Eh
Sum of electronic and thermal Enthalpies -1661.137607 Eh
Sum of electronic and thermal Free Energies -1661.221281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9427 -0.1811 4.7967 5.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0119 -160.5757 -191.2239 -10.6115 -5.9506 -21.1743

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