GENERAL INFO

Title: 000107259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 I 1 N 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: -455.010008511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2935 0.9879 0.1039 2.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6637 -82.8617 -89.5214 4.6470 2.2603 2.6509

JOB |

Energies

Energy Value Units
SCF Done: -455.009931574 Eh
Zero-point correction 0.215432 Eh
Thermal correction to Energy 0.228567 Eh
Thermal correction to Enthalpy 0.229511 Eh
Thermal correction to Gibbs Free Energy 0.173100 Eh
Sum of electronic and zero-point Energies -454.794500 Eh
Sum of electronic and thermal Energies -454.781365 Eh
Sum of electronic and thermal Enthalpies -454.780421 Eh
Sum of electronic and thermal Free Energies -454.836832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2966 -0.9768 -0.1217 2.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5601 -81.9172 -90.3546 6.5453 0.2636 0.1167

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