GENERAL INFO

Title: 000183422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 I 1 N 2 O 2
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: -967.431915563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4201 -1.5877 -2.5438 5.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9588 -133.3328 -147.2975 -3.3063 -1.0695 -3.8972

JOB |

Energies

Energy Value Units
SCF Done: -967.432027526 Eh
Zero-point correction 0.329403 Eh
Thermal correction to Energy 0.352121 Eh
Thermal correction to Enthalpy 0.353066 Eh
Thermal correction to Gibbs Free Energy 0.274525 Eh
Sum of electronic and zero-point Energies -967.102625 Eh
Sum of electronic and thermal Energies -967.079906 Eh
Sum of electronic and thermal Enthalpies -967.078962 Eh
Sum of electronic and thermal Free Energies -967.157502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6718 -2.5548 -2.9206 5.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8048 -138.3454 -146.5298 -4.6029 2.3445 -8.4248

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