GENERAL INFO

Title: 000224624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130862
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: -1324.55374664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6802 1.6946 -1.6473 3.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0891 -136.8451 -142.8204 -3.6804 -8.0298 4.5621

JOB |

Energies

Energy Value Units
SCF Done: -1324.55363774 Eh
Zero-point correction 0.406065 Eh
Thermal correction to Energy 0.428503 Eh
Thermal correction to Enthalpy 0.429447 Eh
Thermal correction to Gibbs Free Energy 0.352435 Eh
Sum of electronic and zero-point Energies -1324.147572 Eh
Sum of electronic and thermal Energies -1324.125135 Eh
Sum of electronic and thermal Enthalpies -1324.124191 Eh
Sum of electronic and thermal Free Energies -1324.201202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4837 2.3382 -1.0656 3.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9844 -140.6365 -140.0126 -1.1673 -8.5279 6.4845

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