GENERAL INFO

Title: subs4-Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68829
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C16H16O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -769.919581040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5500 -1.0516 -0.3433 1.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4456 -100.1022 -97.9849 11.0484 0.4063 4.5449

JOB |

Energies

Energy Value Units
SCF Done: -769.919581040 Eh
Zero-point correction 0.278398 Eh
Thermal correction to Energy 0.294943 Eh
Thermal correction to Enthalpy 0.295887 Eh
Thermal correction to Gibbs Free Energy 0.232382 Eh
Sum of electronic and zero-point Energies -769.641183 Eh
Sum of electronic and thermal Energies -769.624638 Eh
Sum of electronic and thermal Enthalpies -769.623694 Eh
Sum of electronic and thermal Free Energies -769.687199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5500 -1.0516 -0.3433 1.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4456 -100.1022 -97.9849 11.0484 0.4063 4.5449

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