GENERAL INFO

Title: 000059306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -1790.18407725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5340 -3.6489 2.3323 4.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9155 -150.3089 -163.3805 -23.1203 0.5141 -3.9998

JOB |

Energies

Energy Value Units
SCF Done: -1790.18413723 Eh
Zero-point correction 0.440382 Eh
Thermal correction to Energy 0.467379 Eh
Thermal correction to Enthalpy 0.468324 Eh
Thermal correction to Gibbs Free Energy 0.375892 Eh
Sum of electronic and zero-point Energies -1789.743756 Eh
Sum of electronic and thermal Energies -1789.716758 Eh
Sum of electronic and thermal Enthalpies -1789.715814 Eh
Sum of electronic and thermal Free Energies -1789.808246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4712 -2.2611 -3.7188 4.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0868 -153.2444 -160.0725 19.0042 8.7475 7.5357

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