GENERAL INFO

Title: ar2dmnomeobn_meoh_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93360
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C25H31NO3
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -1251.78746449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7676 -4.1622 3.8646 6.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4788 -147.3545 -168.4918 3.4407 -7.0416 -4.7806

JOB |

Energies

Energy Value Units
SCF Done: -1251.78746449 Eh
Zero-point correction 0.513376 Eh
Thermal correction to Energy 0.543638 Eh
Thermal correction to Enthalpy 0.544582 Eh
Thermal correction to Gibbs Free Energy 0.447370 Eh
Sum of electronic and zero-point Energies -1251.274088 Eh
Sum of electronic and thermal Energies -1251.243826 Eh
Sum of electronic and thermal Enthalpies -1251.242882 Eh
Sum of electronic and thermal Free Energies -1251.340094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7676 -4.1622 3.8646 6.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4786 -147.3545 -168.4919 3.4406 -7.0416 -4.7806

Report data Creative Commons License
This HTML file Creative Commons License