GENERAL INFO

Title: 000063167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43944
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: -1343.01653187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8503 -4.7491 -3.3636 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6062 -206.8329 -193.0897 1.1878 -6.6826 4.8183

JOB |

Energies

Energy Value Units
SCF Done: -1343.01656852 Eh
Zero-point correction 0.369525 Eh
Thermal correction to Energy 0.395439 Eh
Thermal correction to Enthalpy 0.396383 Eh
Thermal correction to Gibbs Free Energy 0.308930 Eh
Sum of electronic and zero-point Energies -1342.647043 Eh
Sum of electronic and thermal Energies -1342.621130 Eh
Sum of electronic and thermal Enthalpies -1342.620186 Eh
Sum of electronic and thermal Free Energies -1342.707639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7208 4.4026 3.2403 6.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3679 -201.9664 -193.1865 2.9513 12.1271 5.0958

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