GENERAL INFO

Title: 000239933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152884
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: -1323.35863652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2990 1.2498 -2.2987 6.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7640 -131.3896 -133.0274 7.8776 3.2779 4.4533

JOB |

Energies

Energy Value Units
SCF Done: -1323.35860399 Eh
Zero-point correction 0.385687 Eh
Thermal correction to Energy 0.406720 Eh
Thermal correction to Enthalpy 0.407665 Eh
Thermal correction to Gibbs Free Energy 0.334483 Eh
Sum of electronic and zero-point Energies -1322.972917 Eh
Sum of electronic and thermal Energies -1322.951884 Eh
Sum of electronic and thermal Enthalpies -1322.950939 Eh
Sum of electronic and thermal Free Energies -1323.024121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0283 -1.9686 -2.5102 6.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2209 -126.0092 -136.8373 -0.9125 -1.3182 0.2205

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