GENERAL INFO

Title: 000222124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130161
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: -1363.81023309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2679 -0.7868 0.4418 3.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2457 -138.0154 -151.2030 -0.9345 -2.7152 1.2577

JOB |

Energies

Energy Value Units
SCF Done: -1363.81022236 Eh
Zero-point correction 0.434786 Eh
Thermal correction to Energy 0.459586 Eh
Thermal correction to Enthalpy 0.460530 Eh
Thermal correction to Gibbs Free Energy 0.375877 Eh
Sum of electronic and zero-point Energies -1363.375437 Eh
Sum of electronic and thermal Energies -1363.350636 Eh
Sum of electronic and thermal Enthalpies -1363.349692 Eh
Sum of electronic and thermal Free Energies -1363.434346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2786 0.7381 0.4491 3.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1296 -137.9203 -151.3506 -0.9663 2.7366 -0.5671

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