GENERAL INFO

Title: subs2-Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68835
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C12H14O2
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: -616.247523183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6288 -0.9863 -0.2314 1.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9222 -75.4145 -78.4664 9.3929 -0.1322 2.6963

JOB |

Energies

Energy Value Units
SCF Done: -616.247523183 Eh
Zero-point correction 0.231484 Eh
Thermal correction to Energy 0.245469 Eh
Thermal correction to Enthalpy 0.246413 Eh
Thermal correction to Gibbs Free Energy 0.188915 Eh
Sum of electronic and zero-point Energies -616.016039 Eh
Sum of electronic and thermal Energies -616.002054 Eh
Sum of electronic and thermal Enthalpies -616.001110 Eh
Sum of electronic and thermal Free Energies -616.058609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6288 -0.9863 -0.2314 1.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9222 -75.4145 -78.4664 9.3929 -0.1322 2.6963

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