GENERAL INFO

Title: Substrate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319773
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C13H17NO2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -710.181708586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6724 -0.0070 -4.1047 4.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5189 -92.1639 -94.6103 0.1264 7.6234 -0.2290

JOB |

Energies

Energy Value Units
SCF Done: -710.181708586 Eh
Zero-point correction 0.279485 Eh
Thermal correction to Energy 0.294783 Eh
Thermal correction to Enthalpy 0.295727 Eh
Thermal correction to Gibbs Free Energy 0.235228 Eh
Sum of electronic and zero-point Energies -709.902224 Eh
Sum of electronic and thermal Energies -709.886926 Eh
Sum of electronic and thermal Enthalpies -709.885982 Eh
Sum of electronic and thermal Free Energies -709.946480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6724 -0.0070 -4.1047 4.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5189 -92.1639 -94.6102 0.1264 7.6234 -0.2290

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