GENERAL INFO

Title: 000186908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 3 O 8
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: -2711.90405601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9320 -6.7377 -3.8730 7.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6629 -197.1558 -179.5511 24.1743 34.0711 -6.0954

JOB |

Energies

Energy Value Units
SCF Done: -2711.90416178 Eh
Zero-point correction 0.288707 Eh
Thermal correction to Energy 0.315619 Eh
Thermal correction to Enthalpy 0.316563 Eh
Thermal correction to Gibbs Free Energy 0.228225 Eh
Sum of electronic and zero-point Energies -2711.615454 Eh
Sum of electronic and thermal Energies -2711.588543 Eh
Sum of electronic and thermal Enthalpies -2711.587599 Eh
Sum of electronic and thermal Free Energies -2711.675937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0688 -2.6463 7.0705 7.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0654 -170.2566 -193.0299 21.5482 -27.6732 -2.0920

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