GENERAL INFO

Title: Model1_scanD_BxC-minimum3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331999
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C25H27N3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Frozen section

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1132.53380466 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.4613 -6.2309 -29.7834 45.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
2.0284 -71.2568 -13.0370 24.2171 100.7164 60.4868

JOB |

Energies

Energy Value Units
SCF Done: -1132.53380466 Eh
Zero-point correction 0.479338 Eh
Thermal correction to Energy 0.502490 Eh
Thermal correction to Enthalpy 0.503434 Eh
Thermal correction to Gibbs Free Energy 0.424867 Eh
Sum of electronic and zero-point Energies -1132.054467 Eh
Sum of electronic and thermal Energies -1132.031314 Eh
Sum of electronic and thermal Enthalpies -1132.030370 Eh
Sum of electronic and thermal Free Energies -1132.108938 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.4613 -6.2309 -29.7834 45.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
2.0284 -71.2568 -13.0370 24.2171 100.7164 60.4868

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