GENERAL INFO

Title: 000032305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1010.36275975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1430 -0.6285 2.3309 3.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4161 -173.8247 -191.5251 13.2398 10.6208 -0.3709

JOB |

Energies

Energy Value Units
SCF Done: -1010.36260971 Eh
Zero-point correction 0.330495 Eh
Thermal correction to Energy 0.359361 Eh
Thermal correction to Enthalpy 0.360305 Eh
Thermal correction to Gibbs Free Energy 0.263229 Eh
Sum of electronic and zero-point Energies -1010.032115 Eh
Sum of electronic and thermal Energies -1010.003248 Eh
Sum of electronic and thermal Enthalpies -1010.002304 Eh
Sum of electronic and thermal Free Energies -1010.099381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9432 -1.1949 2.3734 3.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2182 -177.5105 -188.3204 14.8085 14.0022 1.9938

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