GENERAL INFO

Title: 000240102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16ClN3O
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: -1393.72792593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4005 -0.5603 -1.3396 2.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5957 -138.9807 -137.7395 19.4379 11.9490 -7.2211

JOB |

Energies

Energy Value Units
SCF Done: -1393.72799739 Eh
Zero-point correction 0.299648 Eh
Thermal correction to Energy 0.319812 Eh
Thermal correction to Enthalpy 0.320756 Eh
Thermal correction to Gibbs Free Energy 0.249846 Eh
Sum of electronic and zero-point Energies -1393.428349 Eh
Sum of electronic and thermal Energies -1393.408186 Eh
Sum of electronic and thermal Enthalpies -1393.407241 Eh
Sum of electronic and thermal Free Energies -1393.478151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5150 -0.2161 -1.3148 2.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0238 -130.5484 -137.2836 14.5307 12.9949 -4.1759

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