GENERAL INFO

Title: /STEP-A/MeOH TSC
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1045
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C26H44B3O7
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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 UFF
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -1618.36590500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3720 -0.7348 5.9441 6.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4709 -217.5544 -236.3212 -5.6986 9.7031 4.4176

JOB |

Energies

Energy Value Units
SCF Done: -1618.36590500 Eh
Zero-point correction 0.692484 Eh
Thermal correction to Energy 0.730381 Eh
Thermal correction to Enthalpy 0.731325 Eh
Thermal correction to Gibbs Free Energy 0.623719 Eh
Sum of electronic and zero-point Energies -1617.673421 Eh
Sum of electronic and thermal Energies -1617.635524 Eh
Sum of electronic and thermal Enthalpies -1617.634580 Eh
Sum of electronic and thermal Free Energies -1617.742186 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3720 -0.7348 5.9441 6.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4710 -217.5544 -236.3212 -5.6987 9.7031 4.4176

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