GENERAL INFO

Title: p_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319722
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C14H19NO3
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: -824.607920858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8817 -0.0029 -4.0214 5.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6516 -106.9070 -104.1933 -4.9389 12.0145 2.6501

JOB |

Energies

Energy Value Units
SCF Done: -824.607920858 Eh
Zero-point correction 0.311888 Eh
Thermal correction to Energy 0.329753 Eh
Thermal correction to Enthalpy 0.330697 Eh
Thermal correction to Gibbs Free Energy 0.263644 Eh
Sum of electronic and zero-point Energies -824.296033 Eh
Sum of electronic and thermal Energies -824.278168 Eh
Sum of electronic and thermal Enthalpies -824.277224 Eh
Sum of electronic and thermal Free Energies -824.344277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8817 -0.0029 -4.0213 5.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6516 -106.9071 -104.1933 -4.9389 12.0145 2.6501

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