GENERAL INFO

Title: 000262073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15IN2O6
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: -1113.48392139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3278 0.6041 -5.4747 5.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2915 -142.2419 -160.9520 3.9216 -6.3807 -1.0673

JOB |

Energies

Energy Value Units
SCF Done: -1113.48387337 Eh
Zero-point correction 0.279704 Eh
Thermal correction to Energy 0.303292 Eh
Thermal correction to Enthalpy 0.304236 Eh
Thermal correction to Gibbs Free Energy 0.218316 Eh
Sum of electronic and zero-point Energies -1113.204170 Eh
Sum of electronic and thermal Energies -1113.180581 Eh
Sum of electronic and thermal Enthalpies -1113.179637 Eh
Sum of electronic and thermal Free Energies -1113.265557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5700 4.5245 3.1066 5.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9880 -151.9217 -152.4074 -17.5316 -8.7649 -10.2947

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