GENERAL INFO

Title: /Water/TS_water ch3nch33-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32280
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12IN
Calculation type: Geometry optimization TS
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
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -225.831312756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0331 0.8951 -1.5530 10.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7153 -54.6725 -55.1506 0.1713 -2.2601 0.0629

JOB |

Energies

Energy Value Units
SCF Done: -225.831312756 Eh
Zero-point correction 0.158727 Eh
Thermal correction to Energy 0.168101 Eh
Thermal correction to Enthalpy 0.169046 Eh
Thermal correction to Gibbs Free Energy 0.122673 Eh
Sum of electronic and zero-point Energies -225.672585 Eh
Sum of electronic and thermal Energies -225.663211 Eh
Sum of electronic and thermal Enthalpies -225.662267 Eh
Sum of electronic and thermal Free Energies -225.708640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0331 0.8951 -1.5530 10.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7153 -54.6725 -55.1506 0.1713 -2.2601 0.0629

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