GENERAL INFO

Title: 000057664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 I 1 N 2 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: -889.456704044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8203 -2.0509 1.1214 2.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8895 -136.5113 -136.6670 4.5370 -2.2919 -0.6099

JOB |

Energies

Energy Value Units
SCF Done: -889.456634635 Eh
Zero-point correction 0.305430 Eh
Thermal correction to Energy 0.326405 Eh
Thermal correction to Enthalpy 0.327350 Eh
Thermal correction to Gibbs Free Energy 0.253663 Eh
Sum of electronic and zero-point Energies -889.151205 Eh
Sum of electronic and thermal Energies -889.130229 Eh
Sum of electronic and thermal Enthalpies -889.129285 Eh
Sum of electronic and thermal Free Energies -889.202972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3415 -2.3880 1.1314 2.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6529 -135.1172 -136.7784 8.6227 -3.5091 -0.7205

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