GENERAL INFO

Title: 000207344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10I4O4
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: -1113.32918290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0010 0.4113 -5.7772 6.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3155 -205.2675 -223.5190 8.3388 3.7632 -6.5516

JOB |

Energies

Energy Value Units
SCF Done: -1113.32919891 Eh
Zero-point correction 0.240391 Eh
Thermal correction to Energy 0.266971 Eh
Thermal correction to Enthalpy 0.267915 Eh
Thermal correction to Gibbs Free Energy 0.176252 Eh
Sum of electronic and zero-point Energies -1113.088808 Eh
Sum of electronic and thermal Energies -1113.062228 Eh
Sum of electronic and thermal Enthalpies -1113.061284 Eh
Sum of electronic and thermal Free Energies -1113.152947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9491 -5.2360 -2.5179 6.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4280 -233.3497 -204.8881 12.7311 -2.1298 -2.4063

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