GENERAL INFO

Title: 000132003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 I 3 N 3 O 9
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: -1534.69418788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4071 -0.3165 -5.1635 9.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0270 -219.1969 -253.9227 -25.1332 5.1062 18.1748

JOB |

Energies

Energy Value Units
SCF Done: -1534.69386416 Eh
Zero-point correction 0.390305 Eh
Thermal correction to Energy 0.426869 Eh
Thermal correction to Enthalpy 0.427814 Eh
Thermal correction to Gibbs Free Energy 0.313904 Eh
Sum of electronic and zero-point Energies -1534.303560 Eh
Sum of electronic and thermal Energies -1534.266995 Eh
Sum of electronic and thermal Enthalpies -1534.266051 Eh
Sum of electronic and thermal Free Energies -1534.379960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7161 0.3875 6.0339 9.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1248 -202.6085 -255.3997 18.9789 15.2340 -2.9096

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