GENERAL INFO

Title: 000212498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14I3NO4
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: -892.611773162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4474 0.0809 -1.5765 4.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2320 -166.6915 -161.3197 14.6150 0.3182 -4.9918

JOB |

Energies

Energy Value Units
SCF Done: -892.611818234 Eh
Zero-point correction 0.246710 Eh
Thermal correction to Energy 0.270460 Eh
Thermal correction to Enthalpy 0.271404 Eh
Thermal correction to Gibbs Free Energy 0.187614 Eh
Sum of electronic and zero-point Energies -892.365108 Eh
Sum of electronic and thermal Energies -892.341358 Eh
Sum of electronic and thermal Enthalpies -892.340414 Eh
Sum of electronic and thermal Free Energies -892.424204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3393 0.4432 1.7955 4.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2763 -163.6200 -158.7690 -16.7341 -2.1151 6.4029

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