GENERAL INFO

Title: 000063141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 I 2 N 2 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: -862.706213777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3601 1.5399 -0.1743 4.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9221 -164.1814 -152.1975 4.2738 0.4404 0.4540

JOB |

Energies

Energy Value Units
SCF Done: -862.706262522 Eh
Zero-point correction 0.264499 Eh
Thermal correction to Energy 0.285996 Eh
Thermal correction to Enthalpy 0.286940 Eh
Thermal correction to Gibbs Free Energy 0.209607 Eh
Sum of electronic and zero-point Energies -862.441764 Eh
Sum of electronic and thermal Energies -862.420266 Eh
Sum of electronic and thermal Enthalpies -862.419322 Eh
Sum of electronic and thermal Free Energies -862.496655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4587 1.1996 0.3009 4.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6727 -164.7161 -152.5535 -3.9808 -0.2830 -2.2010

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