GENERAL INFO

Title: 000289939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24ClN3O2
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: -1473.64232346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9229 -4.3181 -1.8041 6.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8848 -147.3678 -148.7687 -6.2123 3.5484 3.5267

JOB |

Energies

Energy Value Units
SCF Done: -1473.64215962 Eh
Zero-point correction 0.396190 Eh
Thermal correction to Energy 0.417874 Eh
Thermal correction to Enthalpy 0.418819 Eh
Thermal correction to Gibbs Free Energy 0.344119 Eh
Sum of electronic and zero-point Energies -1473.245970 Eh
Sum of electronic and thermal Energies -1473.224285 Eh
Sum of electronic and thermal Enthalpies -1473.223341 Eh
Sum of electronic and thermal Free Energies -1473.298040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5372 -3.7380 1.6531 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7555 -149.5562 -147.5344 10.3070 -0.0973 -3.8303

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