GENERAL INFO

Title: 000266705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClN2
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: -1264.48487761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3568 -3.6993 1.7060 6.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1363 -128.2485 -137.3875 -12.7401 8.6031 9.0254

JOB |

Energies

Energy Value Units
SCF Done: -1264.48487716 Eh
Zero-point correction 0.301954 Eh
Thermal correction to Energy 0.320956 Eh
Thermal correction to Enthalpy 0.321900 Eh
Thermal correction to Gibbs Free Energy 0.252743 Eh
Sum of electronic and zero-point Energies -1264.182924 Eh
Sum of electronic and thermal Energies -1264.163921 Eh
Sum of electronic and thermal Enthalpies -1264.162977 Eh
Sum of electronic and thermal Free Energies -1264.232134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1925 -4.2359 0.6158 6.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6634 -133.5549 -130.7311 -16.4108 4.1836 9.5074

Report data Creative Commons License
This HTML file Creative Commons License