GENERAL INFO

Title: 000205889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11I2NO4
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: -803.326852165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6476 0.7331 -3.4470 3.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2020 -137.2638 -126.5590 -5.7228 0.1852 -8.7520

JOB |

Energies

Energy Value Units
SCF Done: -803.326719748 Eh
Zero-point correction 0.205073 Eh
Thermal correction to Energy 0.223598 Eh
Thermal correction to Enthalpy 0.224542 Eh
Thermal correction to Gibbs Free Energy 0.153315 Eh
Sum of electronic and zero-point Energies -803.121647 Eh
Sum of electronic and thermal Energies -803.103122 Eh
Sum of electronic and thermal Enthalpies -803.102178 Eh
Sum of electronic and thermal Free Energies -803.173404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8379 3.2591 1.2290 3.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9629 -123.7809 -133.9893 2.7848 -5.7730 10.7652

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