GENERAL INFO

Title: 000090292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57534
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: -1381.24145291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5683 -0.7666 -0.5642 1.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6264 -144.1959 -129.0502 -3.1444 -8.8130 -0.8249

JOB |

Energies

Energy Value Units
SCF Done: -1381.24132307 Eh
Zero-point correction 0.380407 Eh
Thermal correction to Energy 0.401076 Eh
Thermal correction to Enthalpy 0.402021 Eh
Thermal correction to Gibbs Free Energy 0.326707 Eh
Sum of electronic and zero-point Energies -1380.860916 Eh
Sum of electronic and thermal Energies -1380.840247 Eh
Sum of electronic and thermal Enthalpies -1380.839303 Eh
Sum of electronic and thermal Free Energies -1380.914616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6047 0.6509 0.6627 1.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0204 -143.2379 -129.1616 0.6372 7.7094 -2.7832

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