GENERAL INFO

Title: 000057846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 2 N 4
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: -1876.02894793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9014 1.0565 -0.4583 7.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6246 -183.3325 -152.1098 -5.4450 13.9786 -5.5596

JOB |

Energies

Energy Value Units
SCF Done: -1876.02895997 Eh
Zero-point correction 0.396096 Eh
Thermal correction to Energy 0.422290 Eh
Thermal correction to Enthalpy 0.423234 Eh
Thermal correction to Gibbs Free Energy 0.333801 Eh
Sum of electronic and zero-point Energies -1875.632864 Eh
Sum of electronic and thermal Energies -1875.606670 Eh
Sum of electronic and thermal Enthalpies -1875.605726 Eh
Sum of electronic and thermal Free Energies -1875.695159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9314 -0.8968 0.2287 7.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7433 -183.1153 -150.9383 4.6690 -14.2902 -5.4732

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