GENERAL INFO

Title: 000127664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 I 3 N 1 O 2
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: -743.540729432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7663 1.6323 -0.5084 2.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4526 -148.1736 -157.4418 12.0081 4.1283 -0.5216

JOB |

Energies

Energy Value Units
SCF Done: -743.540740742 Eh
Zero-point correction 0.264143 Eh
Thermal correction to Energy 0.286707 Eh
Thermal correction to Enthalpy 0.287651 Eh
Thermal correction to Gibbs Free Energy 0.205719 Eh
Sum of electronic and zero-point Energies -743.276598 Eh
Sum of electronic and thermal Energies -743.254034 Eh
Sum of electronic and thermal Enthalpies -743.253090 Eh
Sum of electronic and thermal Free Energies -743.335022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8565 -1.3667 0.8551 2.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9645 -147.9273 -155.1408 -12.0492 1.0832 -2.4578

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