GENERAL INFO

Title: 000122362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 I 1 N 2 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: -921.418110651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8705 -4.7249 0.2061 7.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4715 -119.4066 -134.8254 19.9701 0.5482 1.8935

JOB |

Energies

Energy Value Units
SCF Done: -921.417907438 Eh
Zero-point correction 0.198832 Eh
Thermal correction to Energy 0.216119 Eh
Thermal correction to Enthalpy 0.217064 Eh
Thermal correction to Gibbs Free Energy 0.149541 Eh
Sum of electronic and zero-point Energies -921.219075 Eh
Sum of electronic and thermal Energies -921.201788 Eh
Sum of electronic and thermal Enthalpies -921.200844 Eh
Sum of electronic and thermal Free Energies -921.268366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5050 -3.8014 -0.2461 7.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1652 -116.3016 -134.8018 -20.4899 -0.4962 -2.3638

Report data Creative Commons License
This HTML file Creative Commons License