GENERAL INFO

Title: m_Me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319736
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C14H19NO2
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: -749.466190838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7078 1.0165 -4.7531 5.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3628 -101.7192 -100.6938 -1.0087 10.0366 2.1027

JOB |

Energies

Energy Value Units
SCF Done: -749.466190838 Eh
Zero-point correction 0.306722 Eh
Thermal correction to Energy 0.323803 Eh
Thermal correction to Enthalpy 0.324747 Eh
Thermal correction to Gibbs Free Energy 0.259677 Eh
Sum of electronic and zero-point Energies -749.159468 Eh
Sum of electronic and thermal Energies -749.142388 Eh
Sum of electronic and thermal Enthalpies -749.141444 Eh
Sum of electronic and thermal Free Energies -749.206514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7078 1.0165 -4.7531 5.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3629 -101.7192 -100.6938 -1.0087 10.0366 2.1028

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