GENERAL INFO

Title: 000064843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 I 3 N 2 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: -1216.71870490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9964 2.6100 -3.2442 4.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5749 -223.4868 -207.5809 -6.8235 -6.1798 -4.3756

JOB |

Energies

Energy Value Units
SCF Done: -1216.71877392 Eh
Zero-point correction 0.349393 Eh
Thermal correction to Energy 0.379840 Eh
Thermal correction to Enthalpy 0.380785 Eh
Thermal correction to Gibbs Free Energy 0.279457 Eh
Sum of electronic and zero-point Energies -1216.369381 Eh
Sum of electronic and thermal Energies -1216.338933 Eh
Sum of electronic and thermal Enthalpies -1216.337989 Eh
Sum of electronic and thermal Free Energies -1216.439317 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7460 3.4563 2.5189 4.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2648 -223.7164 -210.1340 1.8020 -10.1603 7.0722

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