GENERAL INFO

Title: 000025409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 I 3 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: -1045.10914153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9146 1.4009 -4.7191 5.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1236 -176.0425 -188.3200 -2.9682 3.8947 -12.1831

JOB |

Energies

Energy Value Units
SCF Done: -1045.10904161 Eh
Zero-point correction 0.286390 Eh
Thermal correction to Energy 0.313888 Eh
Thermal correction to Enthalpy 0.314832 Eh
Thermal correction to Gibbs Free Energy 0.219015 Eh
Sum of electronic and zero-point Energies -1044.822652 Eh
Sum of electronic and thermal Energies -1044.795154 Eh
Sum of electronic and thermal Enthalpies -1044.794210 Eh
Sum of electronic and thermal Free Energies -1044.890027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5714 -2.0431 -4.5359 5.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2137 -171.4138 -193.6299 -1.0295 2.1617 11.4775

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