GENERAL INFO

Title: 000106956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -3678.83139502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1176 0.7261 -0.0643 2.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5678 -201.8921 -194.6257 -2.1566 -4.6412 -9.5946

JOB |

Energies

Energy Value Units
SCF Done: -3678.83137683 Eh
Zero-point correction 0.289248 Eh
Thermal correction to Energy 0.318346 Eh
Thermal correction to Enthalpy 0.319291 Eh
Thermal correction to Gibbs Free Energy 0.226842 Eh
Sum of electronic and zero-point Energies -3678.542129 Eh
Sum of electronic and thermal Energies -3678.513030 Eh
Sum of electronic and thermal Enthalpies -3678.512086 Eh
Sum of electronic and thermal Free Energies -3678.604535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1334 0.5156 -0.4487 2.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7031 -208.6062 -187.8860 -4.4879 -2.1268 0.5329

Report data Creative Commons License
This HTML file Creative Commons License