GENERAL INFO

Title: 000045519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 1 O 2
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: -1440.35359703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6886 2.9679 0.3917 3.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0946 -139.3342 -155.2470 12.4345 0.7604 -0.8096

JOB |

Energies

Energy Value Units
SCF Done: -1440.35350110 Eh
Zero-point correction 0.393199 Eh
Thermal correction to Energy 0.416290 Eh
Thermal correction to Enthalpy 0.417234 Eh
Thermal correction to Gibbs Free Energy 0.339102 Eh
Sum of electronic and zero-point Energies -1439.960302 Eh
Sum of electronic and thermal Energies -1439.937212 Eh
Sum of electronic and thermal Enthalpies -1439.936267 Eh
Sum of electronic and thermal Free Energies -1440.014399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8770 2.8456 0.4399 3.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0523 -136.9526 -155.2949 11.3936 0.8368 -0.6346

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