GENERAL INFO

Title: ar2dmn2obn_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93377
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C25H30N2O
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: -1155.49567195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9274 -2.1171 2.7462 3.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0029 -144.7089 -165.8013 -6.6487 2.5813 -6.8239

JOB |

Energies

Energy Value Units
SCF Done: -1155.49567195 Eh
Zero-point correction 0.499716 Eh
Thermal correction to Energy 0.527397 Eh
Thermal correction to Enthalpy 0.528341 Eh
Thermal correction to Gibbs Free Energy 0.437225 Eh
Sum of electronic and zero-point Energies -1154.995956 Eh
Sum of electronic and thermal Energies -1154.968275 Eh
Sum of electronic and thermal Enthalpies -1154.967331 Eh
Sum of electronic and thermal Free Energies -1155.058447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9274 -2.1171 2.7462 3.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0030 -144.7090 -165.8013 -6.6487 2.5813 -6.8239

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