GENERAL INFO

Title: 000295184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22ClNO2
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: -1401.18333527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7874 0.0012 -0.1060 0.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9753 -139.5522 -147.1304 -0.0070 2.9403 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -1401.18331768 Eh
Zero-point correction 0.364572 Eh
Thermal correction to Energy 0.388101 Eh
Thermal correction to Enthalpy 0.389045 Eh
Thermal correction to Gibbs Free Energy 0.308473 Eh
Sum of electronic and zero-point Energies -1400.818746 Eh
Sum of electronic and thermal Energies -1400.795216 Eh
Sum of electronic and thermal Enthalpies -1400.794272 Eh
Sum of electronic and thermal Free Energies -1400.874845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7911 0.0004 0.0723 0.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4617 -139.5505 -146.8578 0.0149 4.0565 -0.0017

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