GENERAL INFO

Title: Model1_scanD_BxC-minimum1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/332001
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] (calculation did not converge)

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: -1132.53755960 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-35.1417 -21.9695 -33.5194 53.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
75.4722 -62.6860 7.3655 71.6154 171.5719 75.1600

JOB |

Energies

Energy Value Units
SCF Done: -1132.53755960 Eh
Zero-point correction 0.479979 Eh
Thermal correction to Energy 0.503780 Eh
Thermal correction to Enthalpy 0.504724 Eh
Thermal correction to Gibbs Free Energy 0.424328 Eh
Sum of electronic and zero-point Energies -1132.057581 Eh
Sum of electronic and thermal Energies -1132.033779 Eh
Sum of electronic and thermal Enthalpies -1132.032835 Eh
Sum of electronic and thermal Free Energies -1132.113232 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-35.1417 -21.9695 -33.5194 53.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
75.4722 -62.6860 7.3655 71.6154 171.5719 75.1600

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