GENERAL INFO

Title: 000031685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 I 3 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: -1123.33009377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4738 -0.5247 -1.8285 3.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9722 -191.6746 -202.9662 -9.1140 13.0690 8.1659

JOB |

Energies

Energy Value Units
SCF Done: -1123.32999276 Eh
Zero-point correction 0.326832 Eh
Thermal correction to Energy 0.355966 Eh
Thermal correction to Enthalpy 0.356910 Eh
Thermal correction to Gibbs Free Energy 0.259512 Eh
Sum of electronic and zero-point Energies -1123.003160 Eh
Sum of electronic and thermal Energies -1122.974027 Eh
Sum of electronic and thermal Enthalpies -1122.973083 Eh
Sum of electronic and thermal Free Energies -1123.070481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0606 -1.3364 2.1306 3.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6217 -191.0439 -199.8255 8.7509 16.5979 -4.6080

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