GENERAL INFO

Title: 32-IPr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116449
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C27H36N2
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1160.17522623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 3.3769 3.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4152 -164.0994 -175.9637 -0.1011 -0.0009 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1160.17522623 Eh
Zero-point correction 0.570983 Eh
Thermal correction to Energy 0.600931 Eh
Thermal correction to Enthalpy 0.601875 Eh
Thermal correction to Gibbs Free Energy 0.508458 Eh
Sum of electronic and zero-point Energies -1159.604243 Eh
Sum of electronic and thermal Energies -1159.574295 Eh
Sum of electronic and thermal Enthalpies -1159.573351 Eh
Sum of electronic and thermal Free Energies -1159.666768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 3.3769 3.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4152 -164.0994 -175.9637 -0.1011 -0.0008 -0.0020

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