GENERAL INFO

Title: 000097741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 I 1 N 1 O 5
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: -1216.06325307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9289 -2.4833 0.8481 6.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7574 -185.5420 -157.3915 -12.4205 -7.4428 -3.4236

JOB |

Energies

Energy Value Units
SCF Done: -1216.06318937 Eh
Zero-point correction 0.381185 Eh
Thermal correction to Energy 0.409182 Eh
Thermal correction to Enthalpy 0.410126 Eh
Thermal correction to Gibbs Free Energy 0.319957 Eh
Sum of electronic and zero-point Energies -1215.682005 Eh
Sum of electronic and thermal Energies -1215.654007 Eh
Sum of electronic and thermal Enthalpies -1215.653063 Eh
Sum of electronic and thermal Free Energies -1215.743233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0075 -5.0935 0.1413 6.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5275 -193.0063 -159.8260 4.1626 -4.9074 -10.8094

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