GENERAL INFO

Title: 000016567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -946.726657680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7795 -1.0776 3.6116 3.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5616 -142.4051 -185.1775 2.9153 21.5877 0.7918

JOB |

Energies

Energy Value Units
SCF Done: -946.726742044 Eh
Zero-point correction 0.240549 Eh
Thermal correction to Energy 0.266638 Eh
Thermal correction to Enthalpy 0.267582 Eh
Thermal correction to Gibbs Free Energy 0.176604 Eh
Sum of electronic and zero-point Energies -946.486193 Eh
Sum of electronic and thermal Energies -946.460104 Eh
Sum of electronic and thermal Enthalpies -946.459160 Eh
Sum of electronic and thermal Free Energies -946.550138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2213 0.8085 -3.5604 3.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8571 -141.2938 -189.5543 -1.5988 -17.8545 6.2248

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