GENERAL INFO

Title: 000132708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1384.57979565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6877 1.6272 -0.4418 4.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8182 -190.5316 -189.6227 9.5457 -28.6840 3.2143

JOB |

Energies

Energy Value Units
SCF Done: -1384.57971531 Eh
Zero-point correction 0.408137 Eh
Thermal correction to Energy 0.438482 Eh
Thermal correction to Enthalpy 0.439426 Eh
Thermal correction to Gibbs Free Energy 0.339139 Eh
Sum of electronic and zero-point Energies -1384.171578 Eh
Sum of electronic and thermal Energies -1384.141233 Eh
Sum of electronic and thermal Enthalpies -1384.140289 Eh
Sum of electronic and thermal Free Energies -1384.240576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9758 0.2123 -0.1127 4.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2100 -179.4416 -187.2877 -21.4164 -23.5296 5.3876

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