GENERAL INFO

Title: 000254624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl3N3O
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: -2314.86673576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8933 4.8507 -0.2842 6.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8870 -179.3059 -169.5289 8.8867 -0.8507 -0.7024

JOB |

Energies

Energy Value Units
SCF Done: -2314.86672970 Eh
Zero-point correction 0.326088 Eh
Thermal correction to Energy 0.350720 Eh
Thermal correction to Enthalpy 0.351664 Eh
Thermal correction to Gibbs Free Energy 0.265690 Eh
Sum of electronic and zero-point Energies -2314.540642 Eh
Sum of electronic and thermal Energies -2314.516010 Eh
Sum of electronic and thermal Enthalpies -2314.515066 Eh
Sum of electronic and thermal Free Energies -2314.601040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9518 4.7979 -0.3623 6.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8745 -179.9411 -169.4907 10.7569 -1.0300 -0.5311

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