GENERAL INFO

Title: 000004987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Cl 1 N 6 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: -1601.26155767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3484 -1.6898 -0.2881 3.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0794 -138.6396 -172.4064 -0.1696 1.9794 -5.4426

JOB |

Energies

Energy Value Units
SCF Done: -1601.26154065 Eh
Zero-point correction 0.421380 Eh
Thermal correction to Energy 0.448698 Eh
Thermal correction to Enthalpy 0.449642 Eh
Thermal correction to Gibbs Free Energy 0.361612 Eh
Sum of electronic and zero-point Energies -1600.840161 Eh
Sum of electronic and thermal Energies -1600.812842 Eh
Sum of electronic and thermal Enthalpies -1600.811898 Eh
Sum of electronic and thermal Free Energies -1600.899929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3211 1.7251 0.3807 3.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6899 -138.9087 -172.7172 0.0359 -1.5955 -4.8796

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