GENERAL INFO

Title: 000107139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 Cl 2 N 1 O 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: -1748.48413055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9760 -0.1292 1.9125 2.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2060 -136.6788 -143.6898 11.5900 0.4741 -3.8114

JOB |

Energies

Energy Value Units
SCF Done: -1748.48419340 Eh
Zero-point correction 0.369696 Eh
Thermal correction to Energy 0.391492 Eh
Thermal correction to Enthalpy 0.392436 Eh
Thermal correction to Gibbs Free Energy 0.317866 Eh
Sum of electronic and zero-point Energies -1748.114498 Eh
Sum of electronic and thermal Energies -1748.092701 Eh
Sum of electronic and thermal Enthalpies -1748.091757 Eh
Sum of electronic and thermal Free Energies -1748.166328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9945 -0.4323 1.8483 2.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1341 -134.7168 -144.1840 10.1456 0.1736 -2.7673

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