GENERAL INFO

Title: 000029958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 3 N 3 O 3
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: -2236.87935038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3377 0.8106 -6.5149 6.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0153 -170.0108 -138.7005 1.4045 -0.7410 -0.5945

JOB |

Energies

Energy Value Units
SCF Done: -2236.87934858 Eh
Zero-point correction 0.301504 Eh
Thermal correction to Energy 0.324526 Eh
Thermal correction to Enthalpy 0.325470 Eh
Thermal correction to Gibbs Free Energy 0.243684 Eh
Sum of electronic and zero-point Energies -2236.577844 Eh
Sum of electronic and thermal Energies -2236.554823 Eh
Sum of electronic and thermal Enthalpies -2236.553879 Eh
Sum of electronic and thermal Free Energies -2236.635665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1170 -0.1168 6.6052 6.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5058 -169.1661 -136.5778 0.0042 0.7000 -5.9654

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