GENERAL INFO

Title: 000031190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 3 N 1 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: -2120.19872811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9544 1.1388 -0.8320 4.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1822 -132.1187 -126.6862 -2.2313 7.4935 0.7167

JOB |

Energies

Energy Value Units
SCF Done: -2120.19870930 Eh
Zero-point correction 0.153722 Eh
Thermal correction to Energy 0.170568 Eh
Thermal correction to Enthalpy 0.171512 Eh
Thermal correction to Gibbs Free Energy 0.105630 Eh
Sum of electronic and zero-point Energies -2120.044988 Eh
Sum of electronic and thermal Energies -2120.028142 Eh
Sum of electronic and thermal Enthalpies -2120.027197 Eh
Sum of electronic and thermal Free Energies -2120.093079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8566 1.4573 0.7917 4.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0173 -132.5957 -126.9799 5.6792 8.5232 -0.4964

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