GENERAL INFO

Title: 000129812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 2 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: -1456.37046243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0232 -1.0032 0.7184 2.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5834 -147.5865 -151.8538 -0.9366 15.6435 -1.0745

JOB |

Energies

Energy Value Units
SCF Done: -1456.37038742 Eh
Zero-point correction 0.381710 Eh
Thermal correction to Energy 0.404924 Eh
Thermal correction to Enthalpy 0.405868 Eh
Thermal correction to Gibbs Free Energy 0.327031 Eh
Sum of electronic and zero-point Energies -1455.988677 Eh
Sum of electronic and thermal Energies -1455.965463 Eh
Sum of electronic and thermal Enthalpies -1455.964519 Eh
Sum of electronic and thermal Free Energies -1456.043356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2378 0.6288 0.4576 2.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5480 -145.5995 -150.1525 -3.4025 -15.3209 4.1668

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