GENERAL INFO

Title: /Furan_Ph TS4B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228232
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C18H22BBrO3
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3522.55848311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5335 -0.9259 -5.0263 6.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8639 -136.8283 -154.6833 2.8538 -0.4440 6.4479

JOB |

Energies

Energy Value Units
SCF Done: -3522.55848311 Eh
Zero-point correction 0.369387 Eh
Thermal correction to Energy 0.391339 Eh
Thermal correction to Enthalpy 0.392283 Eh
Thermal correction to Gibbs Free Energy 0.317474 Eh
Sum of electronic and zero-point Energies -3522.189096 Eh
Sum of electronic and thermal Energies -3522.167144 Eh
Sum of electronic and thermal Enthalpies -3522.166200 Eh
Sum of electronic and thermal Free Energies -3522.241009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5335 -0.9258 -5.0263 6.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8640 -136.8283 -154.6833 2.8538 -0.4440 6.4479

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