GENERAL INFO

Title: /Starting_Materials/opt Psyn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C17H18O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -809.082415971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5632 1.8426 3.3884 4.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9043 -105.7560 -92.2579 11.5346 12.2165 -1.2849

JOB |

Energies

Energy Value Units
SCF Done: -809.082415971 Eh
Zero-point correction 0.309997 Eh
Thermal correction to Energy 0.327132 Eh
Thermal correction to Enthalpy 0.328076 Eh
Thermal correction to Gibbs Free Energy 0.265132 Eh
Sum of electronic and zero-point Energies -808.772419 Eh
Sum of electronic and thermal Energies -808.755284 Eh
Sum of electronic and thermal Enthalpies -808.754340 Eh
Sum of electronic and thermal Free Energies -808.817284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5632 1.8426 3.3884 4.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9044 -105.7561 -92.2580 11.5346 12.2164 -1.2849

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