GENERAL INFO

Title: 000207370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10I4N2O4
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: -918.283471291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3595 -3.0563 -7.6997 8.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8421 -175.3443 -186.0749 9.3379 4.3339 -2.7097

JOB |

Energies

Energy Value Units
SCF Done: -918.283387913 Eh
Zero-point correction 0.203247 Eh
Thermal correction to Energy 0.228999 Eh
Thermal correction to Enthalpy 0.229944 Eh
Thermal correction to Gibbs Free Energy 0.139749 Eh
Sum of electronic and zero-point Energies -918.080141 Eh
Sum of electronic and thermal Energies -918.054389 Eh
Sum of electronic and thermal Enthalpies -918.053444 Eh
Sum of electronic and thermal Free Energies -918.143639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3546 -0.9148 8.3366 8.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1485 -169.3589 -184.1100 -4.2716 -2.4313 3.9749

Report data Creative Commons License
This HTML file Creative Commons License