GENERAL INFO

Title: 000058644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1198.47365353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8275 0.5777 0.8492 4.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7335 -196.0589 -195.1475 1.1631 -20.9758 7.7641

JOB |

Energies

Energy Value Units
SCF Done: -1198.47355197 Eh
Zero-point correction 0.330898 Eh
Thermal correction to Energy 0.361154 Eh
Thermal correction to Enthalpy 0.362099 Eh
Thermal correction to Gibbs Free Energy 0.260846 Eh
Sum of electronic and zero-point Energies -1198.142654 Eh
Sum of electronic and thermal Energies -1198.112398 Eh
Sum of electronic and thermal Enthalpies -1198.111453 Eh
Sum of electronic and thermal Free Energies -1198.212706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7874 -0.1711 1.1946 4.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8511 -189.6194 -204.4917 -3.2982 16.8646 -8.8980

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