GENERAL INFO

Title: 000031692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 I 3 N 1 O 4
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: -1084.08632672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6858 0.8393 4.2974 5.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4186 -197.4399 -192.3226 -10.1013 -5.8158 -6.9419

JOB |

Energies

Energy Value Units
SCF Done: -1084.08625828 Eh
Zero-point correction 0.297844 Eh
Thermal correction to Energy 0.325358 Eh
Thermal correction to Enthalpy 0.326302 Eh
Thermal correction to Gibbs Free Energy 0.233166 Eh
Sum of electronic and zero-point Energies -1083.788415 Eh
Sum of electronic and thermal Energies -1083.760901 Eh
Sum of electronic and thermal Enthalpies -1083.759956 Eh
Sum of electronic and thermal Free Energies -1083.853092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6970 3.6996 2.3223 5.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0549 -197.6522 -184.6221 -10.8020 8.5116 2.1423

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