GENERAL INFO

Title: 000252681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8INO5
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: -903.320869987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6263 3.2635 -0.0154 4.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3160 -131.8055 -123.7361 -4.6166 -0.3244 -0.2693

JOB |

Energies

Energy Value Units
SCF Done: -903.320824358 Eh
Zero-point correction 0.181070 Eh
Thermal correction to Energy 0.198173 Eh
Thermal correction to Enthalpy 0.199117 Eh
Thermal correction to Gibbs Free Energy 0.131578 Eh
Sum of electronic and zero-point Energies -903.139754 Eh
Sum of electronic and thermal Energies -903.122651 Eh
Sum of electronic and thermal Enthalpies -903.121707 Eh
Sum of electronic and thermal Free Energies -903.189247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3319 -2.2421 0.1068 4.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8912 -131.3842 -123.7340 -10.5470 0.1015 0.0189

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