GENERAL INFO

Title: 10a-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328954
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C16H16O
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: -693.269482175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2580 -0.6902 0.8811 1.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2914 -93.4766 -91.9673 -3.5016 6.0896 -1.9039

JOB |

Energies

Energy Value Units
SCF Done: -693.269482175 Eh
Zero-point correction 0.279702 Eh
Thermal correction to Energy 0.293727 Eh
Thermal correction to Enthalpy 0.294671 Eh
Thermal correction to Gibbs Free Energy 0.237563 Eh
Sum of electronic and zero-point Energies -692.989780 Eh
Sum of electronic and thermal Energies -692.975755 Eh
Sum of electronic and thermal Enthalpies -692.974811 Eh
Sum of electronic and thermal Free Energies -693.031919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2580 -0.6902 0.8811 1.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2914 -93.4766 -91.9672 -3.5016 6.0896 -1.9039

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