GENERAL INFO

Title: 2a_A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54347
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C12H12IN2O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -886.079766028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3863 1.4420 -0.3169 5.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7304 -97.1765 -105.0695 -0.1051 1.8713 -5.7644

JOB |

Energies

Energy Value Units
SCF Done: -886.079766028 Eh
Zero-point correction 0.229642 Eh
Thermal correction to Energy 0.249619 Eh
Thermal correction to Enthalpy 0.250564 Eh
Thermal correction to Gibbs Free Energy 0.177490 Eh
Sum of electronic and zero-point Energies -885.850124 Eh
Sum of electronic and thermal Energies -885.830147 Eh
Sum of electronic and thermal Enthalpies -885.829202 Eh
Sum of electronic and thermal Free Energies -885.902276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3863 1.4420 -0.3169 5.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7304 -97.1766 -105.0695 -0.1051 1.8713 -5.7643

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