GENERAL INFO

Title: 000035570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 3 N 3 O 2
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: -2161.66515183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1895 0.2644 -0.0028 0.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9367 -156.6356 -137.5022 0.4802 -0.0198 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -2161.66515041 Eh
Zero-point correction 0.291349 Eh
Thermal correction to Energy 0.314750 Eh
Thermal correction to Enthalpy 0.315694 Eh
Thermal correction to Gibbs Free Energy 0.231297 Eh
Sum of electronic and zero-point Energies -2161.373801 Eh
Sum of electronic and thermal Energies -2161.350400 Eh
Sum of electronic and thermal Enthalpies -2161.349456 Eh
Sum of electronic and thermal Free Energies -2161.433854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1912 -0.2631 -0.0030 0.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9380 -156.3379 -137.5023 0.6710 0.0050 0.0079

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