GENERAL INFO

Title: 000153461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -925.019324803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2825 -5.4197 -1.8082 5.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0833 -138.5984 -137.0649 -3.3126 8.9566 6.9001

JOB |

Energies

Energy Value Units
SCF Done: -925.019296668 Eh
Zero-point correction 0.265420 Eh
Thermal correction to Energy 0.286015 Eh
Thermal correction to Enthalpy 0.286960 Eh
Thermal correction to Gibbs Free Energy 0.212328 Eh
Sum of electronic and zero-point Energies -924.753877 Eh
Sum of electronic and thermal Energies -924.733281 Eh
Sum of electronic and thermal Enthalpies -924.732337 Eh
Sum of electronic and thermal Free Energies -924.806968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9673 -5.5760 -1.5049 5.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2819 -145.5186 -137.8373 1.2107 7.4996 10.3141

Report data Creative Commons License
This HTML file Creative Commons License