GENERAL INFO

Title: 000222130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30ClN3O
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: -1630.41880970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2928 0.0000 -0.8883 8.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2479 -150.5800 -184.1687 3.3949 -2.3194 3.0614

JOB |

Energies

Energy Value Units
SCF Done: -1630.41884956 Eh
Zero-point correction 0.492985 Eh
Thermal correction to Energy 0.520720 Eh
Thermal correction to Enthalpy 0.521664 Eh
Thermal correction to Gibbs Free Energy 0.432794 Eh
Sum of electronic and zero-point Energies -1629.925865 Eh
Sum of electronic and thermal Energies -1629.898129 Eh
Sum of electronic and thermal Enthalpies -1629.897185 Eh
Sum of electronic and thermal Free Energies -1629.986055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1928 -1.5540 -0.1317 8.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0809 -151.1714 -184.0957 -6.9810 -0.4647 0.7920

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