GENERAL INFO

Title: 000219600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128762
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: -1630.42307837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8430 -1.6694 -0.1121 8.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4316 -152.8991 -183.9177 -9.8330 0.6319 0.5302

JOB |

Energies

Energy Value Units
SCF Done: -1630.42307162 Eh
Zero-point correction 0.493127 Eh
Thermal correction to Energy 0.520738 Eh
Thermal correction to Enthalpy 0.521683 Eh
Thermal correction to Gibbs Free Energy 0.431681 Eh
Sum of electronic and zero-point Energies -1629.929945 Eh
Sum of electronic and thermal Energies -1629.902333 Eh
Sum of electronic and thermal Enthalpies -1629.901389 Eh
Sum of electronic and thermal Free Energies -1629.991391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8502 -1.6358 -0.1247 8.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1361 -153.0762 -183.8676 -9.8395 0.6995 -1.2724

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