GENERAL INFO

Title: Model1_2DscanBxC_part2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/332002
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

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: -1132.53364324 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.7582 -14.2308 -33.3364 46.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7955 -51.6770 21.9801 56.2020 117.4691 99.9357

JOB |

Energies

Energy Value Units
SCF Done: -1132.53364324 Eh
Zero-point correction 0.480175 Eh
Thermal correction to Energy 0.503926 Eh
Thermal correction to Enthalpy 0.504870 Eh
Thermal correction to Gibbs Free Energy 0.424070 Eh
Sum of electronic and zero-point Energies -1132.053468 Eh
Sum of electronic and thermal Energies -1132.029717 Eh
Sum of electronic and thermal Enthalpies -1132.028773 Eh
Sum of electronic and thermal Free Energies -1132.109573 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.7582 -14.2308 -33.3364 46.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7955 -51.6770 21.9801 56.2020 117.4691 99.9357

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