GENERAL INFO

Title: 000050478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 I 3 N 1 O 3
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: -974.500604137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7400 1.3836 -3.3603 4.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5485 -180.3008 -185.2452 -1.2361 3.8741 -3.7269

JOB |

Energies

Energy Value Units
SCF Done: -974.500461125 Eh
Zero-point correction 0.356378 Eh
Thermal correction to Energy 0.385139 Eh
Thermal correction to Enthalpy 0.386083 Eh
Thermal correction to Gibbs Free Energy 0.288056 Eh
Sum of electronic and zero-point Energies -974.144083 Eh
Sum of electronic and thermal Energies -974.115322 Eh
Sum of electronic and thermal Enthalpies -974.114378 Eh
Sum of electronic and thermal Free Energies -974.212405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8517 1.4695 -3.2646 4.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7957 -178.3593 -188.0504 -3.7494 4.6730 -4.5593

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