GENERAL INFO

Title: 000029388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 I 3 N 2 O 4
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: -869.401868111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5083 -0.6047 3.7316 4.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7097 -153.5603 -156.3199 5.9584 4.6738 -0.3521

JOB |

Energies

Energy Value Units
SCF Done: -869.401811191 Eh
Zero-point correction 0.209979 Eh
Thermal correction to Energy 0.232141 Eh
Thermal correction to Enthalpy 0.233086 Eh
Thermal correction to Gibbs Free Energy 0.151659 Eh
Sum of electronic and zero-point Energies -869.191832 Eh
Sum of electronic and thermal Energies -869.169670 Eh
Sum of electronic and thermal Enthalpies -869.168726 Eh
Sum of electronic and thermal Free Energies -869.250152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4463 3.7194 0.8018 4.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3743 -154.4910 -156.4946 1.5317 -4.8433 -0.2641

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