GENERAL INFO

Title: 000237277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23ClN2O
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: -1381.24887494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3748 1.4201 -1.2747 1.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1400 -149.7664 -135.0461 -7.6078 -0.9680 -3.4548

JOB |

Energies

Energy Value Units
SCF Done: -1381.24884790 Eh
Zero-point correction 0.379811 Eh
Thermal correction to Energy 0.400419 Eh
Thermal correction to Enthalpy 0.401363 Eh
Thermal correction to Gibbs Free Energy 0.327574 Eh
Sum of electronic and zero-point Energies -1380.869037 Eh
Sum of electronic and thermal Energies -1380.848429 Eh
Sum of electronic and thermal Enthalpies -1380.847485 Eh
Sum of electronic and thermal Free Energies -1380.921274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2420 -1.4609 -1.2607 1.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9155 -149.0847 -135.1740 -7.6226 0.2954 3.5414

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