GENERAL INFO

Title: 000209619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 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: -1160.06647516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1772 1.9368 -2.3274 5.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1085 -185.0872 -153.9377 -1.5392 -4.0029 2.0253

JOB |

Energies

Energy Value Units
SCF Done: -1160.06642769 Eh
Zero-point correction 0.405781 Eh
Thermal correction to Energy 0.430684 Eh
Thermal correction to Enthalpy 0.431628 Eh
Thermal correction to Gibbs Free Energy 0.348065 Eh
Sum of electronic and zero-point Energies -1159.660646 Eh
Sum of electronic and thermal Energies -1159.635744 Eh
Sum of electronic and thermal Enthalpies -1159.634800 Eh
Sum of electronic and thermal Free Energies -1159.718363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4464 -2.0734 -1.5960 5.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6499 -175.7263 -159.6237 -2.7738 -12.9091 -4.6432

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