GENERAL INFO

Title: 000055477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -817.483707966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3851 1.1894 1.6892 2.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7454 -152.7591 -165.4728 -3.4575 -15.1363 -7.1581

JOB |

Energies

Energy Value Units
SCF Done: -817.483658745 Eh
Zero-point correction 0.244368 Eh
Thermal correction to Energy 0.267671 Eh
Thermal correction to Enthalpy 0.268615 Eh
Thermal correction to Gibbs Free Energy 0.183624 Eh
Sum of electronic and zero-point Energies -817.239290 Eh
Sum of electronic and thermal Energies -817.215988 Eh
Sum of electronic and thermal Enthalpies -817.215044 Eh
Sum of electronic and thermal Free Energies -817.300034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5603 -1.0220 -1.6478 2.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4955 -151.5813 -168.9469 3.4020 15.0406 -6.8914

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