GENERAL INFO

Title: 000284077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18ClN3O3
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: -1545.15080896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3378 1.8127 -1.4784 4.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7709 -166.4979 -151.5592 -2.5072 9.6778 -7.2140

JOB |

Energies

Energy Value Units
SCF Done: -1545.15082264 Eh
Zero-point correction 0.331051 Eh
Thermal correction to Energy 0.353886 Eh
Thermal correction to Enthalpy 0.354830 Eh
Thermal correction to Gibbs Free Energy 0.276045 Eh
Sum of electronic and zero-point Energies -1544.819771 Eh
Sum of electronic and thermal Energies -1544.796936 Eh
Sum of electronic and thermal Enthalpies -1544.795992 Eh
Sum of electronic and thermal Free Energies -1544.874778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2849 1.9043 1.5162 4.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1299 -166.5023 -150.9403 0.8132 9.9284 7.1558

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