GENERAL INFO

Title: 000224539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28ClN3
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: -1363.80435466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5930 4.1094 2.1065 5.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2055 -136.6542 -148.9538 -1.4201 -0.4284 0.0255

JOB |

Energies

Energy Value Units
SCF Done: -1363.80431820 Eh
Zero-point correction 0.433275 Eh
Thermal correction to Energy 0.458304 Eh
Thermal correction to Enthalpy 0.459248 Eh
Thermal correction to Gibbs Free Energy 0.376179 Eh
Sum of electronic and zero-point Energies -1363.371044 Eh
Sum of electronic and thermal Energies -1363.346014 Eh
Sum of electronic and thermal Enthalpies -1363.345070 Eh
Sum of electronic and thermal Free Energies -1363.428139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1850 -4.5370 1.6379 5.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9868 -136.5470 -148.7612 -4.3423 0.4524 0.7757

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