GENERAL INFO

Title: 000048851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -985.980779379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2646 -2.8447 -5.1977 6.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3091 -161.1747 -185.1686 7.4116 -6.1460 15.6842

JOB |

Energies

Energy Value Units
SCF Done: -985.980770207 Eh
Zero-point correction 0.269325 Eh
Thermal correction to Energy 0.296302 Eh
Thermal correction to Enthalpy 0.297247 Eh
Thermal correction to Gibbs Free Energy 0.202857 Eh
Sum of electronic and zero-point Energies -985.711445 Eh
Sum of electronic and thermal Energies -985.684468 Eh
Sum of electronic and thermal Enthalpies -985.683524 Eh
Sum of electronic and thermal Free Energies -985.777914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5598 -3.1113 -4.9596 6.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7571 -158.0214 -190.3041 4.8007 -7.4151 14.2525

Report data Creative Commons License
This HTML file Creative Commons License