GENERAL INFO

Title: 000054601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 2 O 1
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: -1381.29470088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9064 -4.7598 -0.6115 6.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7375 -135.4196 -139.0924 -5.4500 -3.7388 -2.2874

JOB |

Energies

Energy Value Units
SCF Done: -1381.29461992 Eh
Zero-point correction 0.378642 Eh
Thermal correction to Energy 0.401162 Eh
Thermal correction to Enthalpy 0.402106 Eh
Thermal correction to Gibbs Free Energy 0.324159 Eh
Sum of electronic and zero-point Energies -1380.915978 Eh
Sum of electronic and thermal Energies -1380.893458 Eh
Sum of electronic and thermal Enthalpies -1380.892514 Eh
Sum of electronic and thermal Free Energies -1380.970461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8409 5.8814 1.7278 6.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9252 -136.8139 -138.6072 -1.7776 1.6732 -1.6822

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