GENERAL INFO

Title: 000063584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 17 I 1 N 4 O 1
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: -1343.01267662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6585 2.3798 2.0981 7.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1900 -192.5309 -203.5605 0.7896 -14.7917 7.1948

JOB |

Energies

Energy Value Units
SCF Done: -1343.01256359 Eh
Zero-point correction 0.369442 Eh
Thermal correction to Energy 0.395321 Eh
Thermal correction to Enthalpy 0.396265 Eh
Thermal correction to Gibbs Free Energy 0.309727 Eh
Sum of electronic and zero-point Energies -1342.643122 Eh
Sum of electronic and thermal Energies -1342.617242 Eh
Sum of electronic and thermal Enthalpies -1342.616298 Eh
Sum of electronic and thermal Free Energies -1342.702836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3214 0.4467 0.7703 7.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3383 -183.3208 -207.5265 -7.0392 -10.9719 3.4442

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