GENERAL INFO

Title: 000056894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 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: -1249.66379439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7773 0.8736 -0.9046 3.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5863 -118.3965 -136.2034 2.1632 -2.3772 3.2544

JOB |

Energies

Energy Value Units
SCF Done: -1249.66380232 Eh
Zero-point correction 0.337524 Eh
Thermal correction to Energy 0.355798 Eh
Thermal correction to Enthalpy 0.356743 Eh
Thermal correction to Gibbs Free Energy 0.290008 Eh
Sum of electronic and zero-point Energies -1249.326278 Eh
Sum of electronic and thermal Energies -1249.308004 Eh
Sum of electronic and thermal Enthalpies -1249.307060 Eh
Sum of electronic and thermal Free Energies -1249.373794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8681 -0.4418 0.9360 3.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9877 -117.9282 -136.5300 0.9448 2.0376 1.0739

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