GENERAL INFO

Title: 000133147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 I 3 N 2 O 5
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: -1216.94469373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5325 -0.0753 2.2707 2.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1959 -210.1986 -210.5144 -12.2422 -7.2691 -18.3929

JOB |

Energies

Energy Value Units
SCF Done: -1216.94442010 Eh
Zero-point correction 0.366986 Eh
Thermal correction to Energy 0.396866 Eh
Thermal correction to Enthalpy 0.397811 Eh
Thermal correction to Gibbs Free Energy 0.297982 Eh
Sum of electronic and zero-point Energies -1216.577434 Eh
Sum of electronic and thermal Energies -1216.547554 Eh
Sum of electronic and thermal Enthalpies -1216.546610 Eh
Sum of electronic and thermal Free Energies -1216.646438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5078 1.0156 2.0358 2.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6659 -194.7717 -221.6677 -10.6017 16.1143 11.7439

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