GENERAL INFO

Title: 000158678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 6
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: -3031.03699211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2199 2.0953 -1.9576 3.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7336 -123.8899 -121.1282 -0.4012 0.6383 -0.5707

JOB |

Energies

Energy Value Units
SCF Done: -3031.03703370 Eh
Zero-point correction 0.138002 Eh
Thermal correction to Energy 0.152521 Eh
Thermal correction to Enthalpy 0.153465 Eh
Thermal correction to Gibbs Free Energy 0.095422 Eh
Sum of electronic and zero-point Energies -3030.899032 Eh
Sum of electronic and thermal Energies -3030.884513 Eh
Sum of electronic and thermal Enthalpies -3030.883569 Eh
Sum of electronic and thermal Free Energies -3030.941611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9280 -2.2826 2.0553 3.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4441 -123.4283 -120.7627 1.0323 -0.9513 -0.9066

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