GENERAL INFO

Title: 000115467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 6 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: -3256.40295598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4859 3.5340 1.5816 3.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9107 -127.3142 -133.2135 -4.7234 -0.5159 -2.1173

JOB |

Energies

Energy Value Units
SCF Done: -3256.40300094 Eh
Zero-point correction 0.147168 Eh
Thermal correction to Energy 0.165220 Eh
Thermal correction to Enthalpy 0.166164 Eh
Thermal correction to Gibbs Free Energy 0.099225 Eh
Sum of electronic and zero-point Energies -3256.255833 Eh
Sum of electronic and thermal Energies -3256.237781 Eh
Sum of electronic and thermal Enthalpies -3256.236837 Eh
Sum of electronic and thermal Free Energies -3256.303776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2051 3.5448 -1.6183 3.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4810 -124.0511 -133.4703 2.1277 -2.2420 1.4992

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