GENERAL INFO

Title: 000035578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 6 N 3 O 1
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: -3229.11968304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7330 3.1696 -0.0017 4.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5820 -128.5317 -130.0256 -10.5519 0.0042 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -3229.11972319 Eh
Zero-point correction 0.090855 Eh
Thermal correction to Energy 0.106290 Eh
Thermal correction to Enthalpy 0.107235 Eh
Thermal correction to Gibbs Free Energy 0.046786 Eh
Sum of electronic and zero-point Energies -3229.028869 Eh
Sum of electronic and thermal Energies -3229.013433 Eh
Sum of electronic and thermal Enthalpies -3229.012489 Eh
Sum of electronic and thermal Free Energies -3229.072937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4365 3.4029 -0.0010 4.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2136 -123.8763 -130.0254 -10.8068 0.0104 -0.0016

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