GENERAL INFO

Title: 000031110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 I 3 N 1 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: -1201.83507631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4619 0.8647 -0.5236 2.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9167 -215.6351 -211.5145 17.2634 -2.8609 7.6623

JOB |

Energies

Energy Value Units
SCF Done: -1201.83505642 Eh
Zero-point correction 0.382715 Eh
Thermal correction to Energy 0.414709 Eh
Thermal correction to Enthalpy 0.415653 Eh
Thermal correction to Gibbs Free Energy 0.310793 Eh
Sum of electronic and zero-point Energies -1201.452342 Eh
Sum of electronic and thermal Energies -1201.420347 Eh
Sum of electronic and thermal Enthalpies -1201.419403 Eh
Sum of electronic and thermal Free Energies -1201.524264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5183 0.8148 0.2701 2.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6612 -217.6324 -208.5411 20.9091 -0.0085 1.6034

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