GENERAL INFO

Title: m_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319732
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: -824.607014722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7526 1.4511 -5.9200 6.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8100 -107.6483 -104.1672 2.0677 4.7026 3.4025

JOB |

Energies

Energy Value Units
SCF Done: -824.607014722 Eh
Zero-point correction 0.311824 Eh
Thermal correction to Energy 0.329595 Eh
Thermal correction to Enthalpy 0.330539 Eh
Thermal correction to Gibbs Free Energy 0.264785 Eh
Sum of electronic and zero-point Energies -824.295190 Eh
Sum of electronic and thermal Energies -824.277420 Eh
Sum of electronic and thermal Enthalpies -824.276476 Eh
Sum of electronic and thermal Free Energies -824.342230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7526 1.4511 -5.9200 6.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8100 -107.6483 -104.1672 2.0677 4.7026 3.4025

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