GENERAL INFO

Title: 000233695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30ClN3O2
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: -1515.29571223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0314 -2.4255 -2.1777 3.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1099 -154.4038 -154.6647 -3.3553 -10.9368 3.5243

JOB |

Energies

Energy Value Units
SCF Done: -1515.29558549 Eh
Zero-point correction 0.466105 Eh
Thermal correction to Energy 0.491895 Eh
Thermal correction to Enthalpy 0.492839 Eh
Thermal correction to Gibbs Free Energy 0.406641 Eh
Sum of electronic and zero-point Energies -1514.829481 Eh
Sum of electronic and thermal Energies -1514.803691 Eh
Sum of electronic and thermal Enthalpies -1514.802747 Eh
Sum of electronic and thermal Free Energies -1514.888945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4818 -1.9812 2.1611 3.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4886 -152.8078 -154.7193 -0.1703 -9.7988 -6.0834

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