GENERAL INFO

Title: 000077625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 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: -1912.76741694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6769 -1.2154 3.1780 3.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9255 -99.9321 -106.8372 8.6408 7.0033 -0.3425

JOB |

Energies

Energy Value Units
SCF Done: -1912.76744122 Eh
Zero-point correction 0.113986 Eh
Thermal correction to Energy 0.128038 Eh
Thermal correction to Enthalpy 0.128982 Eh
Thermal correction to Gibbs Free Energy 0.069425 Eh
Sum of electronic and zero-point Energies -1912.653455 Eh
Sum of electronic and thermal Energies -1912.639403 Eh
Sum of electronic and thermal Enthalpies -1912.638459 Eh
Sum of electronic and thermal Free Energies -1912.698016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4325 1.3333 3.1730 3.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9399 -95.9023 -106.8444 10.3893 -7.6642 -0.8087

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