GENERAL INFO

Title: 000063169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 I 1 N 3 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: -754.913759820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3763 -2.9485 0.6183 4.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1497 -125.4206 -123.4240 1.0644 -1.1472 3.5729

JOB |

Energies

Energy Value Units
SCF Done: -754.913754211 Eh
Zero-point correction 0.269738 Eh
Thermal correction to Energy 0.287721 Eh
Thermal correction to Enthalpy 0.288665 Eh
Thermal correction to Gibbs Free Energy 0.221320 Eh
Sum of electronic and zero-point Energies -754.644016 Eh
Sum of electronic and thermal Energies -754.626033 Eh
Sum of electronic and thermal Enthalpies -754.625089 Eh
Sum of electronic and thermal Free Energies -754.692435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8525 2.0780 -1.1467 4.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4407 -122.6726 -124.6591 -1.6193 2.1354 3.7123

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