GENERAL INFO

Title: subs2-E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68836
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: -616.251467784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9247 -1.0786 0.0606 2.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7171 -66.9001 -84.0456 5.1725 -2.7526 -0.7501

JOB |

Energies

Energy Value Units
SCF Done: -616.251467784 Eh
Zero-point correction 0.232041 Eh
Thermal correction to Energy 0.245913 Eh
Thermal correction to Enthalpy 0.246857 Eh
Thermal correction to Gibbs Free Energy 0.189841 Eh
Sum of electronic and zero-point Energies -616.019427 Eh
Sum of electronic and thermal Energies -616.005555 Eh
Sum of electronic and thermal Enthalpies -616.004611 Eh
Sum of electronic and thermal Free Energies -616.061627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9247 -1.0786 0.0606 2.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7171 -66.9001 -84.0456 5.1725 -2.7526 -0.7501

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