GENERAL INFO

Title: 000063585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41565
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: -1343.01654251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8996 -3.6377 3.2677 4.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4676 -207.9188 -186.9269 1.0168 -2.4579 4.9837

JOB |

Energies

Energy Value Units
SCF Done: -1343.01647575 Eh
Zero-point correction 0.369542 Eh
Thermal correction to Energy 0.395450 Eh
Thermal correction to Enthalpy 0.396394 Eh
Thermal correction to Gibbs Free Energy 0.308455 Eh
Sum of electronic and zero-point Energies -1342.646934 Eh
Sum of electronic and thermal Energies -1342.621026 Eh
Sum of electronic and thermal Enthalpies -1342.620081 Eh
Sum of electronic and thermal Free Energies -1342.708020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6655 3.7238 -2.8419 4.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4234 -207.5957 -186.1957 -6.5952 4.5029 1.9820

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