GENERAL INFO

Title: 000004357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 I 1 N 2 O 1
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: -700.853646294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0286 -3.9522 -0.5761 6.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8340 -110.9664 -120.3746 -0.1375 0.7335 2.2271

JOB |

Energies

Energy Value Units
SCF Done: -700.853399014 Eh
Zero-point correction 0.279005 Eh
Thermal correction to Energy 0.295647 Eh
Thermal correction to Enthalpy 0.296591 Eh
Thermal correction to Gibbs Free Energy 0.230379 Eh
Sum of electronic and zero-point Energies -700.574394 Eh
Sum of electronic and thermal Energies -700.557752 Eh
Sum of electronic and thermal Enthalpies -700.556808 Eh
Sum of electronic and thermal Free Energies -700.623020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1215 3.8659 0.2522 6.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5975 -110.3433 -120.9343 6.8568 -0.7344 -0.8881

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