GENERAL INFO

Title: 000168944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 I 1 N 2 O 8 P 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: -1412.79958137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1416 -4.9520 1.8275 8.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8519 -156.4636 -143.3244 5.1128 -2.8692 8.4206

JOB |

Energies

Energy Value Units
SCF Done: -1412.79952500 Eh
Zero-point correction 0.225599 Eh
Thermal correction to Energy 0.248078 Eh
Thermal correction to Enthalpy 0.249022 Eh
Thermal correction to Gibbs Free Energy 0.167923 Eh
Sum of electronic and zero-point Energies -1412.573926 Eh
Sum of electronic and thermal Energies -1412.551447 Eh
Sum of electronic and thermal Enthalpies -1412.550503 Eh
Sum of electronic and thermal Free Energies -1412.631602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0921 3.3614 -1.4438 8.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0527 -153.7006 -141.9306 -9.6203 2.3401 6.2868

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