GENERAL INFO

Title: 000003739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 I 6 N 2 O 6
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: -1398.26978378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4609 1.3510 0.0046 1.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.5683 -257.3308 -280.7835 -3.3940 -33.6169 3.8581

JOB |

Energies

Energy Value Units
SCF Done: -1398.26958480 Eh
Zero-point correction 0.303527 Eh
Thermal correction to Energy 0.340384 Eh
Thermal correction to Enthalpy 0.341329 Eh
Thermal correction to Gibbs Free Energy 0.220883 Eh
Sum of electronic and zero-point Energies -1397.966058 Eh
Sum of electronic and thermal Energies -1397.929200 Eh
Sum of electronic and thermal Enthalpies -1397.928256 Eh
Sum of electronic and thermal Free Energies -1398.048702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7114 -1.0172 0.0735 1.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.3478 -257.5165 -288.9890 4.4777 35.5584 -8.7787

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