GENERAL INFO

Title: 000091709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6 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: -3294.01733538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7148 -0.4318 2.0148 2.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9526 -152.6732 -148.5980 -4.3956 -4.5536 -2.9466

JOB |

Energies

Energy Value Units
SCF Done: -3294.01734182 Eh
Zero-point correction 0.123458 Eh
Thermal correction to Energy 0.141605 Eh
Thermal correction to Enthalpy 0.142549 Eh
Thermal correction to Gibbs Free Energy 0.072976 Eh
Sum of electronic and zero-point Energies -3293.893884 Eh
Sum of electronic and thermal Energies -3293.875737 Eh
Sum of electronic and thermal Enthalpies -3293.874793 Eh
Sum of electronic and thermal Free Energies -3293.944365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8314 -1.1493 -1.6569 2.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5582 -152.4250 -147.6663 5.7003 -0.8252 2.6510

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