GENERAL INFO

Title: 000186711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 I 1 N 3 O 2
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: -789.625500344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0211 0.0003 0.0001 7.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3229 -126.8916 -120.8872 0.0022 -0.0001 -0.6067

JOB |

Energies

Energy Value Units
SCF Done: -789.625463270 Eh
Zero-point correction 0.227223 Eh
Thermal correction to Energy 0.241951 Eh
Thermal correction to Enthalpy 0.242895 Eh
Thermal correction to Gibbs Free Energy 0.183579 Eh
Sum of electronic and zero-point Energies -789.398241 Eh
Sum of electronic and thermal Energies -789.383512 Eh
Sum of electronic and thermal Enthalpies -789.382568 Eh
Sum of electronic and thermal Free Energies -789.441884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0212 -0.0002 0.0012 7.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4773 -126.7857 -120.9938 -0.0023 0.0060 -0.9979

Report data Creative Commons License
This HTML file Creative Commons License