GENERAL INFO

Title: BIH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1695
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C15H16N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -690.812818641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4834 -2.9411 -0.5281 3.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6143 -97.1647 -98.1759 2.8233 -0.9770 -3.3042

JOB |

Energies

Energy Value Units
SCF Done: -690.812818641 Eh
Zero-point correction 0.277984 Eh
Thermal correction to Energy 0.292458 Eh
Thermal correction to Enthalpy 0.293402 Eh
Thermal correction to Gibbs Free Energy 0.235828 Eh
Sum of electronic and zero-point Energies -690.534835 Eh
Sum of electronic and thermal Energies -690.520361 Eh
Sum of electronic and thermal Enthalpies -690.519416 Eh
Sum of electronic and thermal Free Energies -690.576991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4834 -2.9411 -0.5281 3.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6143 -97.1648 -98.1759 2.8232 -0.9770 -3.3042

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