GENERAL INFO

Title: 000211549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24ClN3O
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: -1588.78088599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2886 0.5509 1.8278 2.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9011 -177.8192 -173.4428 -3.9837 5.5736 -5.5502

JOB |

Energies

Energy Value Units
SCF Done: -1588.78089263 Eh
Zero-point correction 0.420246 Eh
Thermal correction to Energy 0.445055 Eh
Thermal correction to Enthalpy 0.445999 Eh
Thermal correction to Gibbs Free Energy 0.361342 Eh
Sum of electronic and zero-point Energies -1588.360647 Eh
Sum of electronic and thermal Energies -1588.335838 Eh
Sum of electronic and thermal Enthalpies -1588.334894 Eh
Sum of electronic and thermal Free Energies -1588.419551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8085 1.6804 1.6693 2.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9616 -173.6850 -173.1237 11.8300 6.3589 -1.7723

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