GENERAL INFO

Title: 000230285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12INO2
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: -680.278147309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8230 0.0737 -1.1094 4.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4374 -118.6990 -108.0125 0.3126 -4.9181 -0.4975

JOB |

Energies

Energy Value Units
SCF Done: -680.278123014 Eh
Zero-point correction 0.215097 Eh
Thermal correction to Energy 0.230321 Eh
Thermal correction to Enthalpy 0.231265 Eh
Thermal correction to Gibbs Free Energy 0.167640 Eh
Sum of electronic and zero-point Energies -680.063026 Eh
Sum of electronic and thermal Energies -680.047802 Eh
Sum of electronic and thermal Enthalpies -680.046858 Eh
Sum of electronic and thermal Free Energies -680.110483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7761 -0.0055 -1.2982 4.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4080 -118.7226 -107.7428 0.0612 7.3462 0.0228

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