GENERAL INFO

Title: 000127738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 I 2 N 1 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: -803.326530265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0834 0.0576 -2.9767 3.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2184 -137.3281 -135.3617 -2.8411 5.6036 -1.1831

JOB |

Energies

Energy Value Units
SCF Done: -803.326473091 Eh
Zero-point correction 0.204812 Eh
Thermal correction to Energy 0.223807 Eh
Thermal correction to Enthalpy 0.224751 Eh
Thermal correction to Gibbs Free Energy 0.149551 Eh
Sum of electronic and zero-point Energies -803.121661 Eh
Sum of electronic and thermal Energies -803.102666 Eh
Sum of electronic and thermal Enthalpies -803.101722 Eh
Sum of electronic and thermal Free Energies -803.176922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2502 -1.0704 -2.7068 3.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9238 -140.4980 -136.4724 -2.8815 6.2794 -4.6741

Report data Creative Commons License
This HTML file Creative Commons License