GENERAL INFO

Title: 000163991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 I 1 N 1 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: -1147.37847236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7823 -2.0872 -0.4104 3.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8798 -192.8694 -182.3166 9.0790 -1.5147 6.5001

JOB |

Energies

Energy Value Units
SCF Done: -1147.37845159 Eh
Zero-point correction 0.465919 Eh
Thermal correction to Energy 0.494988 Eh
Thermal correction to Enthalpy 0.495932 Eh
Thermal correction to Gibbs Free Energy 0.401035 Eh
Sum of electronic and zero-point Energies -1146.912532 Eh
Sum of electronic and thermal Energies -1146.883464 Eh
Sum of electronic and thermal Enthalpies -1146.882519 Eh
Sum of electronic and thermal Free Energies -1146.977417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1195 1.3497 0.8440 3.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4566 -187.4965 -180.3670 -12.6209 1.2948 4.3816

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