GENERAL INFO

Title: 000051757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 I 1 N 1 O 4
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: -1140.86525775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8730 1.2099 1.2220 2.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8159 -161.5166 -151.9464 -1.0788 -6.9985 1.3180

JOB |

Energies

Energy Value Units
SCF Done: -1140.86517587 Eh
Zero-point correction 0.376959 Eh
Thermal correction to Energy 0.403670 Eh
Thermal correction to Enthalpy 0.404614 Eh
Thermal correction to Gibbs Free Energy 0.313373 Eh
Sum of electronic and zero-point Energies -1140.488217 Eh
Sum of electronic and thermal Energies -1140.461506 Eh
Sum of electronic and thermal Enthalpies -1140.460561 Eh
Sum of electronic and thermal Free Energies -1140.551803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8675 -0.7630 1.5480 2.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5635 -154.7842 -159.6052 5.4301 -3.8147 -2.9320

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