GENERAL INFO

Title: bi_cat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/121350
Program: Gaussian 16 ES64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C15H15N2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -690.116303035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-40.5973 4.8525 0.3680 40.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
270.3502 -56.2351 -94.6864 -39.8589 1.2967 0.3916

JOB |

Energies

Energy Value Units
SCF Done: -690.116303035 Eh
Zero-point correction 0.268340 Eh
Thermal correction to Energy 0.282505 Eh
Thermal correction to Enthalpy 0.283449 Eh
Thermal correction to Gibbs Free Energy 0.227283 Eh
Sum of electronic and zero-point Energies -689.847963 Eh
Sum of electronic and thermal Energies -689.833798 Eh
Sum of electronic and thermal Enthalpies -689.832854 Eh
Sum of electronic and thermal Free Energies -689.889020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-40.5973 4.8525 0.3680 40.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
270.3501 -56.2352 -94.6864 -39.8589 1.2966 0.3916

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