GENERAL INFO

Title: 000218670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22ClN3O
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: -1473.40011068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1354 1.6770 0.5295 2.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8152 -144.9357 -161.0412 7.4674 11.0503 2.2741

JOB |

Energies

Energy Value Units
SCF Done: -1473.40001922 Eh
Zero-point correction 0.377987 Eh
Thermal correction to Energy 0.401299 Eh
Thermal correction to Enthalpy 0.402243 Eh
Thermal correction to Gibbs Free Energy 0.323414 Eh
Sum of electronic and zero-point Energies -1473.022032 Eh
Sum of electronic and thermal Energies -1472.998720 Eh
Sum of electronic and thermal Enthalpies -1472.997776 Eh
Sum of electronic and thermal Free Energies -1473.076605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5227 1.9746 0.4602 2.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0042 -150.3924 -158.4000 7.8761 12.7845 -1.3262

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