GENERAL INFO

Title: CH3I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: CH3I
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent IodoMethane
Eps= 6.865000
Eps(inf)= 2.365444

JOB |

Energies

Energy Value Units
SCF Done: -51.3347830573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7880 -1.1143 -1.9304 2.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5852 -30.6498 -29.9616 1.9520 4.4229 -2.3456

JOB |

Energies

Energy Value Units
SCF Done: -51.3347830573 Eh
Zero-point correction 0.036763 Eh
Thermal correction to Energy 0.039954 Eh
Thermal correction to Enthalpy 0.040898 Eh
Thermal correction to Gibbs Free Energy 0.010957 Eh
Sum of electronic and zero-point Energies -51.298020 Eh
Sum of electronic and thermal Energies -51.294829 Eh
Sum of electronic and thermal Enthalpies -51.293885 Eh
Sum of electronic and thermal Free Energies -51.323826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7880 -1.1143 -1.9304 2.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5852 -30.6498 -29.9616 1.9520 4.4229 -2.3456

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