GENERAL INFO

Title: 000245079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24ClN3
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: -1323.37843667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4750 0.7114 1.8647 7.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5674 -135.1462 -143.9672 0.6184 -2.8312 -2.5083

JOB |

Energies

Energy Value Units
SCF Done: -1323.37841903 Eh
Zero-point correction 0.386730 Eh
Thermal correction to Energy 0.408063 Eh
Thermal correction to Enthalpy 0.409007 Eh
Thermal correction to Gibbs Free Energy 0.334792 Eh
Sum of electronic and zero-point Energies -1322.991689 Eh
Sum of electronic and thermal Energies -1322.970356 Eh
Sum of electronic and thermal Enthalpies -1322.969412 Eh
Sum of electronic and thermal Free Energies -1323.043627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3770 0.0458 2.3321 7.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7878 -134.7918 -144.2328 -2.3747 -1.6170 -1.4794

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