GENERAL INFO

Title: 000188412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 4 Cl 10
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: -5287.10719171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7494 2.2600 -1.3221 3.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0284 -218.5591 -226.7843 5.9599 -0.2519 -2.3549

JOB |

Energies

Energy Value Units
SCF Done: -5287.10716357 Eh
Zero-point correction 0.160622 Eh
Thermal correction to Energy 0.187793 Eh
Thermal correction to Enthalpy 0.188738 Eh
Thermal correction to Gibbs Free Energy 0.099539 Eh
Sum of electronic and zero-point Energies -5286.946541 Eh
Sum of electronic and thermal Energies -5286.919370 Eh
Sum of electronic and thermal Enthalpies -5286.918426 Eh
Sum of electronic and thermal Free Energies -5287.007625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6062 2.0652 -1.7530 3.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9148 -217.9350 -225.0068 4.7780 -1.7380 -4.6344

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