GENERAL INFO

Title: 000200386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 6 O 4
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: -3562.28711598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6960 1.1187 -0.2563 4.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6682 -163.5619 -183.5459 3.3110 2.5001 -3.5053

JOB |

Energies

Energy Value Units
SCF Done: -3562.28712576 Eh
Zero-point correction 0.229320 Eh
Thermal correction to Energy 0.254713 Eh
Thermal correction to Enthalpy 0.255657 Eh
Thermal correction to Gibbs Free Energy 0.171519 Eh
Sum of electronic and zero-point Energies -3562.057806 Eh
Sum of electronic and thermal Energies -3562.032413 Eh
Sum of electronic and thermal Enthalpies -3562.031469 Eh
Sum of electronic and thermal Free Energies -3562.115607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0288 4.6611 0.7674 4.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4060 -159.6338 -184.4132 -2.8327 -4.0217 0.5056

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