GENERAL INFO

Title: /Water/adducts_water/add_ch3i ch3i-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32686
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3I2
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: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -62.8953760643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1541 0.0004 -0.0036 12.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4619 -54.5574 -54.5589 0.0005 0.0027 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -62.8953760643 Eh
Zero-point correction 0.036761 Eh
Thermal correction to Energy 0.042561 Eh
Thermal correction to Enthalpy 0.043505 Eh
Thermal correction to Gibbs Free Energy 0.001276 Eh
Sum of electronic and zero-point Energies -62.858616 Eh
Sum of electronic and thermal Energies -62.852815 Eh
Sum of electronic and thermal Enthalpies -62.851871 Eh
Sum of electronic and thermal Free Energies -62.894100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1541 0.0004 -0.0036 12.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4619 -54.5574 -54.5589 0.0005 0.0027 -0.0001

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