GENERAL INFO

Title: 000216978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16I3NO4
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: -931.868771563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3147 -1.2863 -0.7178 4.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2728 -178.4592 -165.7146 3.6737 -10.0930 -0.1187

JOB |

Energies

Energy Value Units
SCF Done: -931.868543294 Eh
Zero-point correction 0.275797 Eh
Thermal correction to Energy 0.300706 Eh
Thermal correction to Enthalpy 0.301650 Eh
Thermal correction to Gibbs Free Energy 0.213470 Eh
Sum of electronic and zero-point Energies -931.592746 Eh
Sum of electronic and thermal Energies -931.567838 Eh
Sum of electronic and thermal Enthalpies -931.566894 Eh
Sum of electronic and thermal Free Energies -931.655073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8601 -0.9916 -2.2140 4.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6236 -167.3586 -170.4814 8.5210 -10.1015 -7.0138

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