GENERAL INFO

Title: 000250645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26Cl2N2O
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: -1843.08912151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8388 -5.0422 -0.8345 8.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7273 -151.4190 -159.5167 5.9918 2.4570 1.4717

JOB |

Energies

Energy Value Units
SCF Done: -1843.08911910 Eh
Zero-point correction 0.418693 Eh
Thermal correction to Energy 0.441920 Eh
Thermal correction to Enthalpy 0.442864 Eh
Thermal correction to Gibbs Free Energy 0.364226 Eh
Sum of electronic and zero-point Energies -1842.670426 Eh
Sum of electronic and thermal Energies -1842.647199 Eh
Sum of electronic and thermal Enthalpies -1842.646255 Eh
Sum of electronic and thermal Free Energies -1842.724893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8468 5.0489 -0.7201 8.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9258 -150.7407 -159.4901 3.3782 -1.9992 -1.4835

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