GENERAL INFO

Title: 000150913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 3 N 1 O 2
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: -1892.93120636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4883 -1.4267 1.9202 5.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6738 -109.6663 -100.1337 1.3871 -8.0292 0.8838

JOB |

Energies

Energy Value Units
SCF Done: -1892.93120619 Eh
Zero-point correction 0.127527 Eh
Thermal correction to Energy 0.141338 Eh
Thermal correction to Enthalpy 0.142282 Eh
Thermal correction to Gibbs Free Energy 0.082811 Eh
Sum of electronic and zero-point Energies -1892.803679 Eh
Sum of electronic and thermal Energies -1892.789868 Eh
Sum of electronic and thermal Enthalpies -1892.788924 Eh
Sum of electronic and thermal Free Energies -1892.848396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3004 -1.7674 -2.0614 5.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3443 -108.5964 -99.3485 -2.8791 -8.3209 0.3575

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