GENERAL INFO

Title: 000147063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 I 1 N 2 O 6
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: -1231.18879011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5248 0.7532 -3.8046 5.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6681 -162.5681 -160.4558 -4.9735 -7.3226 -1.0299

JOB |

Energies

Energy Value Units
SCF Done: -1231.18871677 Eh
Zero-point correction 0.363706 Eh
Thermal correction to Energy 0.390708 Eh
Thermal correction to Enthalpy 0.391652 Eh
Thermal correction to Gibbs Free Energy 0.300475 Eh
Sum of electronic and zero-point Energies -1230.825010 Eh
Sum of electronic and thermal Energies -1230.798009 Eh
Sum of electronic and thermal Enthalpies -1230.797065 Eh
Sum of electronic and thermal Free Energies -1230.888241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1348 -1.8261 3.8842 5.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1643 -163.2387 -160.6878 1.8927 12.4106 -1.1393

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