GENERAL INFO

Title: 000003734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1909
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: -1459.57887482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4399 -0.0786 -9.6962 9.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6405 -193.1710 -237.3700 16.3068 7.1105 -0.0512

JOB |

Energies

Energy Value Units
SCF Done: -1459.57862434 Eh
Zero-point correction 0.388081 Eh
Thermal correction to Energy 0.422981 Eh
Thermal correction to Enthalpy 0.423926 Eh
Thermal correction to Gibbs Free Energy 0.313907 Eh
Sum of electronic and zero-point Energies -1459.190543 Eh
Sum of electronic and thermal Energies -1459.155643 Eh
Sum of electronic and thermal Enthalpies -1459.154699 Eh
Sum of electronic and thermal Free Energies -1459.264717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5866 -0.2216 9.4526 9.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7961 -196.4638 -239.8240 15.2448 -2.0593 -14.2169

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