GENERAL INFO

Title: 000032620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 3 N 4
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: -1988.18477690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5469 -5.0042 -0.2169 5.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9373 -124.5021 -122.4090 7.6867 -0.7793 -0.8877

JOB |

Energies

Energy Value Units
SCF Done: -1988.18480869 Eh
Zero-point correction 0.244463 Eh
Thermal correction to Energy 0.263946 Eh
Thermal correction to Enthalpy 0.264890 Eh
Thermal correction to Gibbs Free Energy 0.190690 Eh
Sum of electronic and zero-point Energies -1987.940346 Eh
Sum of electronic and thermal Energies -1987.920863 Eh
Sum of electronic and thermal Enthalpies -1987.919919 Eh
Sum of electronic and thermal Free Energies -1987.994119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3811 5.0574 -0.0254 5.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3451 -109.6533 -122.3164 -7.9680 0.7254 -0.8799

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