GENERAL INFO

Title: /Water/TS_water ch3nch33-cn-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32365
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H12N2
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: -307.256971246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2777 1.2111 -2.0748 14.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6691 -43.1643 -43.8125 0.5413 -3.6604 0.0988

JOB |

Energies

Energy Value Units
SCF Done: -307.256971246 Eh
Zero-point correction 0.166898 Eh
Thermal correction to Energy 0.176856 Eh
Thermal correction to Enthalpy 0.177800 Eh
Thermal correction to Gibbs Free Energy 0.132007 Eh
Sum of electronic and zero-point Energies -307.090074 Eh
Sum of electronic and thermal Energies -307.080115 Eh
Sum of electronic and thermal Enthalpies -307.079171 Eh
Sum of electronic and thermal Free Energies -307.124965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2777 1.2111 -2.0748 14.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6690 -43.1643 -43.8125 0.5413 -3.6604 0.0988

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