GENERAL INFO

Title: 000259428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClN2
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: -1304.90233021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4649 -0.9638 -1.6739 5.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8342 -124.3992 -135.7232 -4.8950 -5.0410 3.0023

JOB |

Energies

Energy Value Units
SCF Done: -1304.90230472 Eh
Zero-point correction 0.353819 Eh
Thermal correction to Energy 0.373714 Eh
Thermal correction to Enthalpy 0.374658 Eh
Thermal correction to Gibbs Free Energy 0.302744 Eh
Sum of electronic and zero-point Energies -1304.548485 Eh
Sum of electronic and thermal Energies -1304.528591 Eh
Sum of electronic and thermal Enthalpies -1304.527647 Eh
Sum of electronic and thermal Free Energies -1304.599561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7089 0.9139 0.3986 5.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2733 -122.7886 -135.3540 -3.5543 -1.0022 1.4021

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