GENERAL INFO

Title: 000211288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28Cl2N2O3
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: -1956.41192246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0349 0.7332 -2.3514 3.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3325 -171.3151 -169.0142 -5.7442 3.0486 -0.5436

JOB |

Energies

Energy Value Units
SCF Done: -1956.41170540 Eh
Zero-point correction 0.438270 Eh
Thermal correction to Energy 0.464482 Eh
Thermal correction to Enthalpy 0.465426 Eh
Thermal correction to Gibbs Free Energy 0.377935 Eh
Sum of electronic and zero-point Energies -1955.973435 Eh
Sum of electronic and thermal Energies -1955.947224 Eh
Sum of electronic and thermal Enthalpies -1955.946279 Eh
Sum of electronic and thermal Free Energies -1956.033770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3266 -0.8602 2.0133 3.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3710 -172.3737 -169.3173 8.4691 -4.8698 -0.2630

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