GENERAL INFO

Title: 000224503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClN3O
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: -1242.70984443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8631 -4.9803 0.0597 6.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3349 -119.4261 -122.5335 14.0544 -0.2552 -0.1285

JOB |

Energies

Energy Value Units
SCF Done: -1242.70979235 Eh
Zero-point correction 0.298854 Eh
Thermal correction to Energy 0.317460 Eh
Thermal correction to Enthalpy 0.318405 Eh
Thermal correction to Gibbs Free Energy 0.249060 Eh
Sum of electronic and zero-point Energies -1242.410938 Eh
Sum of electronic and thermal Energies -1242.392332 Eh
Sum of electronic and thermal Enthalpies -1242.391388 Eh
Sum of electronic and thermal Free Energies -1242.460732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6594 -5.1715 0.0027 6.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6473 -119.8986 -122.5364 13.0998 0.0144 -0.0093

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