GENERAL INFO

Title: 000027873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 8 I 4 O 5
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: -1187.30514417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8132 7.3992 -0.6081 8.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5574 -210.8985 -212.5714 -36.5847 1.2051 -3.1877

JOB |

Energies

Energy Value Units
SCF Done: -1187.30534707 Eh
Zero-point correction 0.223883 Eh
Thermal correction to Energy 0.250818 Eh
Thermal correction to Enthalpy 0.251763 Eh
Thermal correction to Gibbs Free Energy 0.159258 Eh
Sum of electronic and zero-point Energies -1187.081464 Eh
Sum of electronic and thermal Energies -1187.054529 Eh
Sum of electronic and thermal Enthalpies -1187.053585 Eh
Sum of electronic and thermal Free Energies -1187.146089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4695 5.9900 -0.7433 8.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.5543 -183.7670 -212.8771 -18.2252 2.0866 -2.2736

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