GENERAL INFO

Title: 000128059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 I 1 N 1 O 2
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: -723.010923359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8906 -3.5524 1.7987 4.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3132 -112.8733 -118.6738 -18.2281 5.1189 -4.3094

JOB |

Energies

Energy Value Units
SCF Done: -723.010909949 Eh
Zero-point correction 0.305621 Eh
Thermal correction to Energy 0.325476 Eh
Thermal correction to Enthalpy 0.326420 Eh
Thermal correction to Gibbs Free Energy 0.254885 Eh
Sum of electronic and zero-point Energies -722.705289 Eh
Sum of electronic and thermal Energies -722.685434 Eh
Sum of electronic and thermal Enthalpies -722.684490 Eh
Sum of electronic and thermal Free Energies -722.756025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4612 3.9808 0.7657 4.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8224 -92.6652 -120.5454 -12.1080 1.3978 2.4611

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