GENERAL INFO

Title: 000137367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -1788.96529367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5417 0.4569 0.9436 3.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6662 -155.5137 -152.0057 6.5752 -6.2529 2.6723

JOB |

Energies

Energy Value Units
SCF Done: -1788.96520493 Eh
Zero-point correction 0.420961 Eh
Thermal correction to Energy 0.444010 Eh
Thermal correction to Enthalpy 0.444954 Eh
Thermal correction to Gibbs Free Energy 0.369224 Eh
Sum of electronic and zero-point Energies -1788.544244 Eh
Sum of electronic and thermal Energies -1788.521195 Eh
Sum of electronic and thermal Enthalpies -1788.520251 Eh
Sum of electronic and thermal Free Energies -1788.595981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5473 -0.4249 -0.9364 3.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6914 -155.1321 -152.1951 -5.9418 6.6149 2.6749

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