GENERAL INFO

Title: 000075195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 I 4 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: -1113.34226605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2072 -7.2229 -0.5091 8.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5194 -220.8588 -205.1669 33.5844 15.4103 4.3066

JOB |

Energies

Energy Value Units
SCF Done: -1113.34217040 Eh
Zero-point correction 0.240784 Eh
Thermal correction to Energy 0.267856 Eh
Thermal correction to Enthalpy 0.268801 Eh
Thermal correction to Gibbs Free Energy 0.175234 Eh
Sum of electronic and zero-point Energies -1113.101387 Eh
Sum of electronic and thermal Energies -1113.074314 Eh
Sum of electronic and thermal Enthalpies -1113.073370 Eh
Sum of electronic and thermal Free Energies -1113.166936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3800 5.3011 1.1463 8.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2851 -186.7857 -209.2407 18.1397 -6.1618 -5.8110

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