GENERAL INFO

Title: 000126346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 I 1 N 1 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: -1362.61440176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5449 -2.0627 -3.3050 5.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3694 -162.4998 -204.2983 7.3353 -20.2663 -4.6317

JOB |

Energies

Energy Value Units
SCF Done: -1362.61437110 Eh
Zero-point correction 0.310231 Eh
Thermal correction to Energy 0.335625 Eh
Thermal correction to Enthalpy 0.336569 Eh
Thermal correction to Gibbs Free Energy 0.250774 Eh
Sum of electronic and zero-point Energies -1362.304140 Eh
Sum of electronic and thermal Energies -1362.278746 Eh
Sum of electronic and thermal Enthalpies -1362.277802 Eh
Sum of electronic and thermal Free Energies -1362.363597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9112 -1.7005 -2.9728 5.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6384 -165.9554 -202.4381 3.3725 -26.9887 -6.2676

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