GENERAL INFO

Title: 000198248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120474
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: -1381.30285767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4928 -3.3737 -3.2281 6.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8425 -144.4629 -152.3778 -3.4793 5.3333 -4.9804

JOB |

Energies

Energy Value Units
SCF Done: -1381.30284180 Eh
Zero-point correction 0.378059 Eh
Thermal correction to Energy 0.401045 Eh
Thermal correction to Enthalpy 0.401990 Eh
Thermal correction to Gibbs Free Energy 0.323405 Eh
Sum of electronic and zero-point Energies -1380.924783 Eh
Sum of electronic and thermal Energies -1380.901796 Eh
Sum of electronic and thermal Enthalpies -1380.900852 Eh
Sum of electronic and thermal Free Energies -1380.979436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8315 2.0988 1.8888 6.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0129 -151.7819 -140.0952 0.6031 -3.3779 -6.5237

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