GENERAL INFO

Title: 000292107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16ClN3O3
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: -1544.02647952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9942 -0.2031 -0.0957 2.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2185 -141.1243 -171.0398 -22.0833 -5.0729 -2.9523

JOB |

Energies

Energy Value Units
SCF Done: -1544.02651340 Eh
Zero-point correction 0.307394 Eh
Thermal correction to Energy 0.329952 Eh
Thermal correction to Enthalpy 0.330896 Eh
Thermal correction to Gibbs Free Energy 0.252214 Eh
Sum of electronic and zero-point Energies -1543.719119 Eh
Sum of electronic and thermal Energies -1543.696562 Eh
Sum of electronic and thermal Enthalpies -1543.695617 Eh
Sum of electronic and thermal Free Energies -1543.774299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4316 1.9027 0.4678 2.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0427 -155.2230 -166.1273 20.5755 0.2267 8.6843

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