GENERAL INFO

Title: 000040398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 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: -1800.54422737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0450 0.5220 0.5714 7.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0147 -96.6377 -97.6385 0.7876 0.0069 0.0626

JOB |

Energies

Energy Value Units
SCF Done: -1800.54422606 Eh
Zero-point correction 0.112311 Eh
Thermal correction to Energy 0.124803 Eh
Thermal correction to Enthalpy 0.125747 Eh
Thermal correction to Gibbs Free Energy 0.069522 Eh
Sum of electronic and zero-point Energies -1800.431915 Eh
Sum of electronic and thermal Energies -1800.419423 Eh
Sum of electronic and thermal Enthalpies -1800.418479 Eh
Sum of electronic and thermal Free Energies -1800.474704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7591 -2.1217 -0.2207 7.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5508 -97.2209 -97.6036 -0.8400 0.1120 -0.2705

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