GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248744
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C30H33NO6
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3(BJ)
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 Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -1666.16826046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5761 -6.9124 -8.6423 14.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3025 -204.2702 -214.5929 -8.3363 -6.0908 6.7397

JOB |

Energies

Energy Value Units
SCF Done: -1666.16826046 Eh
Zero-point correction 0.573464 Eh
Thermal correction to Energy 0.607368 Eh
Thermal correction to Enthalpy 0.608312 Eh
Thermal correction to Gibbs Free Energy 0.510296 Eh
Sum of electronic and zero-point Energies -1665.594797 Eh
Sum of electronic and thermal Energies -1665.560893 Eh
Sum of electronic and thermal Enthalpies -1665.559948 Eh
Sum of electronic and thermal Free Energies -1665.657964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5761 -6.9124 -8.6423 14.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3026 -204.2702 -214.5930 -8.3363 -6.0908 6.7397

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