GENERAL INFO

Title: 000035508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 9 N 3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -4535.69485361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 0.0388 -1.0552 1.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6477 -179.9652 -169.1148 -0.0150 -0.1102 0.0406

JOB |

Energies

Energy Value Units
SCF Done: -4535.69484543 Eh
Zero-point correction 0.128089 Eh
Thermal correction to Energy 0.149231 Eh
Thermal correction to Enthalpy 0.150175 Eh
Thermal correction to Gibbs Free Energy 0.071776 Eh
Sum of electronic and zero-point Energies -4535.566757 Eh
Sum of electronic and thermal Energies -4535.545614 Eh
Sum of electronic and thermal Enthalpies -4535.544670 Eh
Sum of electronic and thermal Free Energies -4535.623070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0496 0.0132 1.0554 1.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9033 -179.7099 -168.6787 0.1289 -0.0005 0.1035

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