GENERAL INFO

Title: 000192812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 I 1 N 2 O 5
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: -960.982263554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0134 0.6985 1.1737 5.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1216 -131.5522 -130.6846 8.0780 -7.4470 7.2915

JOB |

Energies

Energy Value Units
SCF Done: -960.982226626 Eh
Zero-point correction 0.241417 Eh
Thermal correction to Energy 0.261668 Eh
Thermal correction to Enthalpy 0.262612 Eh
Thermal correction to Gibbs Free Energy 0.186988 Eh
Sum of electronic and zero-point Energies -960.740810 Eh
Sum of electronic and thermal Energies -960.720559 Eh
Sum of electronic and thermal Enthalpies -960.719614 Eh
Sum of electronic and thermal Free Energies -960.795238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7587 -1.7796 1.0915 5.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2131 -138.8748 -126.6346 7.7462 6.6120 -7.1328

Report data Creative Commons License
This HTML file Creative Commons License