GENERAL INFO

Title: 000273916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26ClN3
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: -1324.56675642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3133 -4.0899 1.9988 7.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3467 -139.4629 -139.3027 3.0645 -4.4349 2.5575

JOB |

Energies

Energy Value Units
SCF Done: -1324.56666161 Eh
Zero-point correction 0.405877 Eh
Thermal correction to Energy 0.429631 Eh
Thermal correction to Enthalpy 0.430575 Eh
Thermal correction to Gibbs Free Energy 0.348846 Eh
Sum of electronic and zero-point Energies -1324.160785 Eh
Sum of electronic and thermal Energies -1324.137031 Eh
Sum of electronic and thermal Enthalpies -1324.136087 Eh
Sum of electronic and thermal Free Energies -1324.217816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5770 -3.5760 -2.1300 7.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7427 -137.6806 -139.7270 0.0316 -5.3773 -2.0084

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