GENERAL INFO

Title: 000029988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 Cl 2 N 2 O 2
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: -1878.95909294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5498 0.1364 -1.0856 1.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5665 -150.5832 -162.0191 -10.3897 -4.4328 -0.3671

JOB |

Energies

Energy Value Units
SCF Done: -1878.95920929 Eh
Zero-point correction 0.393476 Eh
Thermal correction to Energy 0.416571 Eh
Thermal correction to Enthalpy 0.417516 Eh
Thermal correction to Gibbs Free Energy 0.337878 Eh
Sum of electronic and zero-point Energies -1878.565733 Eh
Sum of electronic and thermal Energies -1878.542638 Eh
Sum of electronic and thermal Enthalpies -1878.541694 Eh
Sum of electronic and thermal Free Energies -1878.621331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5346 0.3093 -1.0575 1.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4860 -152.6205 -162.2119 -7.4714 -4.9631 0.0814

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