GENERAL INFO

Title: 000063510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 I 1 N 3 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: -1440.35512225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1684 0.2617 -0.4251 2.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0639 -182.4519 -202.1643 3.6862 -7.8896 11.9452

JOB |

Energies

Energy Value Units
SCF Done: -1440.35503398 Eh
Zero-point correction 0.403875 Eh
Thermal correction to Energy 0.432711 Eh
Thermal correction to Enthalpy 0.433655 Eh
Thermal correction to Gibbs Free Energy 0.341116 Eh
Sum of electronic and zero-point Energies -1439.951159 Eh
Sum of electronic and thermal Energies -1439.922323 Eh
Sum of electronic and thermal Enthalpies -1439.921379 Eh
Sum of electronic and thermal Free Energies -1440.013918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9121 0.8157 0.7925 2.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6829 -185.6123 -206.6972 -14.7830 -9.1233 -13.9575

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