GENERAL INFO

Title: 10b-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328948
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C18H22OSi
Calculation type: Geometry optimization Minimum
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1062.30807693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9956 -0.7967 0.8533 1.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2930 -118.5921 -119.8443 0.1829 1.7421 -3.8379

JOB |

Energies

Energy Value Units
SCF Done: -1062.30807693 Eh
Zero-point correction 0.352269 Eh
Thermal correction to Energy 0.372547 Eh
Thermal correction to Enthalpy 0.373492 Eh
Thermal correction to Gibbs Free Energy 0.302091 Eh
Sum of electronic and zero-point Energies -1061.955808 Eh
Sum of electronic and thermal Energies -1061.935530 Eh
Sum of electronic and thermal Enthalpies -1061.934585 Eh
Sum of electronic and thermal Free Energies -1062.005986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9956 -0.7967 0.8533 1.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2931 -118.5922 -119.8444 0.1828 1.7421 -3.8379

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