GENERAL INFO

Title: 000039015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24596
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: -1381.28141496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5552 -1.6912 0.0274 4.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0921 -153.5091 -148.0948 2.5786 -3.1846 2.9112

JOB |

Energies

Energy Value Units
SCF Done: -1381.28141876 Eh
Zero-point correction 0.378238 Eh
Thermal correction to Energy 0.401166 Eh
Thermal correction to Enthalpy 0.402111 Eh
Thermal correction to Gibbs Free Energy 0.323838 Eh
Sum of electronic and zero-point Energies -1380.903181 Eh
Sum of electronic and thermal Energies -1380.880252 Eh
Sum of electronic and thermal Enthalpies -1380.879308 Eh
Sum of electronic and thermal Free Energies -1380.957580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8050 2.9954 0.4024 4.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9552 -134.6020 -148.9656 9.6061 -4.2916 -0.4552

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