GENERAL INFO

Title: 000034506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1048.21138326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2181 -2.6947 1.4636 3.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8804 -195.4443 -180.9740 1.5368 -1.4285 3.4523

JOB |

Energies

Energy Value Units
SCF Done: -1048.21149061 Eh
Zero-point correction 0.324176 Eh
Thermal correction to Energy 0.351815 Eh
Thermal correction to Enthalpy 0.352759 Eh
Thermal correction to Gibbs Free Energy 0.256221 Eh
Sum of electronic and zero-point Energies -1047.887314 Eh
Sum of electronic and thermal Energies -1047.859676 Eh
Sum of electronic and thermal Enthalpies -1047.858731 Eh
Sum of electronic and thermal Free Energies -1047.955270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9130 -1.8112 -1.6021 3.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5394 -180.7566 -194.1372 3.9307 1.8717 -3.5160

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