GENERAL INFO

Title: /Water/TS_water ch3och3-och3-ts_6311+Gd180
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32415
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9O2
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: -1 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: -270.299937383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4539 3.6506 3.6712 5.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1289 -38.4728 -39.5025 -3.1889 2.8443 -2.6036

JOB |

Energies

Energy Value Units
SCF Done: -270.299937383 Eh
Zero-point correction 0.117565 Eh
Thermal correction to Energy 0.125519 Eh
Thermal correction to Enthalpy 0.126463 Eh
Thermal correction to Gibbs Free Energy 0.085404 Eh
Sum of electronic and zero-point Energies -270.182373 Eh
Sum of electronic and thermal Energies -270.174419 Eh
Sum of electronic and thermal Enthalpies -270.173474 Eh
Sum of electronic and thermal Free Energies -270.214534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4539 3.6506 3.6712 5.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1289 -38.4728 -39.5025 -3.1889 2.8443 -2.6036

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