GENERAL INFO

Title: 000035507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 9 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: -4993.07638364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5660 0.1110 -6.6185 6.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9094 -250.9290 -212.4744 2.7812 -5.3847 -3.1977

JOB |

Energies

Energy Value Units
SCF Done: -4993.07642363 Eh
Zero-point correction 0.241443 Eh
Thermal correction to Energy 0.271680 Eh
Thermal correction to Enthalpy 0.272624 Eh
Thermal correction to Gibbs Free Energy 0.173983 Eh
Sum of electronic and zero-point Energies -4992.834981 Eh
Sum of electronic and thermal Energies -4992.804743 Eh
Sum of electronic and thermal Enthalpies -4992.803799 Eh
Sum of electronic and thermal Free Energies -4992.902441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5336 0.7080 6.5894 6.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1942 -250.2748 -209.7389 -2.7335 -4.6686 6.2220

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