GENERAL INFO

Title: ar2dmn2obn_meoh_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93375
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C26H34N2O2
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: -1271.23639342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1549 -3.8426 3.1509 4.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5945 -157.2570 -179.1763 -0.6196 -2.4423 -3.0711

JOB |

Energies

Energy Value Units
SCF Done: -1271.23639342 Eh
Zero-point correction 0.554061 Eh
Thermal correction to Energy 0.586127 Eh
Thermal correction to Enthalpy 0.587072 Eh
Thermal correction to Gibbs Free Energy 0.485969 Eh
Sum of electronic and zero-point Energies -1270.682332 Eh
Sum of electronic and thermal Energies -1270.650266 Eh
Sum of electronic and thermal Enthalpies -1270.649322 Eh
Sum of electronic and thermal Free Energies -1270.750425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1549 -3.8426 3.1509 4.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5944 -157.2570 -179.1763 -0.6197 -2.4423 -3.0711

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