GENERAL INFO

Title: 1aa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puggioli, Alessio
Formula: C19H15N
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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -787.968492895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2206 1.0453 -0.1354 3.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4581 -117.8876 -115.0081 13.1738 4.4618 -5.9305

JOB |

Energies

Energy Value Units
SCF Done: -787.968492895 Eh
Zero-point correction 0.284585 Eh
Thermal correction to Energy 0.299953 Eh
Thermal correction to Enthalpy 0.300897 Eh
Thermal correction to Gibbs Free Energy 0.241326 Eh
Sum of electronic and zero-point Energies -787.683907 Eh
Sum of electronic and thermal Energies -787.668540 Eh
Sum of electronic and thermal Enthalpies -787.667596 Eh
Sum of electronic and thermal Free Energies -787.727167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2206 1.0453 -0.1354 3.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4581 -117.8875 -115.0080 13.1738 4.4619 -5.9306

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