GENERAL INFO

Title: 000049652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 I 3 N 3 O 6
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: -1190.35835810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1734 -1.8695 5.8266 7.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3595 -192.3990 -195.5422 -17.6816 -15.7613 17.8739

JOB |

Energies

Energy Value Units
SCF Done: -1190.35831504 Eh
Zero-point correction 0.271904 Eh
Thermal correction to Energy 0.301933 Eh
Thermal correction to Enthalpy 0.302877 Eh
Thermal correction to Gibbs Free Energy 0.201225 Eh
Sum of electronic and zero-point Energies -1190.086411 Eh
Sum of electronic and thermal Energies -1190.056382 Eh
Sum of electronic and thermal Enthalpies -1190.055438 Eh
Sum of electronic and thermal Free Energies -1190.157090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4121 -1.4432 5.7762 7.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3257 -176.7991 -198.8216 -22.4036 -11.0700 17.7474

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