GENERAL INFO

Title: 000003731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 I 3 N 3 O 8
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: -1459.55494817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9530 9.6149 -4.9791 11.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5647 -231.0669 -240.0598 20.8775 12.9803 -21.9140

JOB |

Energies

Energy Value Units
SCF Done: -1459.55467091 Eh
Zero-point correction 0.385165 Eh
Thermal correction to Energy 0.422450 Eh
Thermal correction to Enthalpy 0.423394 Eh
Thermal correction to Gibbs Free Energy 0.302780 Eh
Sum of electronic and zero-point Energies -1459.169506 Eh
Sum of electronic and thermal Energies -1459.132221 Eh
Sum of electronic and thermal Enthalpies -1459.131277 Eh
Sum of electronic and thermal Free Energies -1459.251891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4489 -9.7235 4.9384 11.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2343 -227.6961 -237.3910 -13.6020 -8.0936 -28.2118

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