GENERAL INFO

Title: TSB8biso-goldless-iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87678
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C12H13N
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 0 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -519.804396801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1251 1.0968 1.4929 1.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0008 -74.1047 -69.5319 3.3729 -0.8492 3.0015

JOB |

Energies

Energy Value Units
SCF Done: -519.804396801 Eh
Zero-point correction 0.219614 Eh
Thermal correction to Energy 0.229879 Eh
Thermal correction to Enthalpy 0.230823 Eh
Thermal correction to Gibbs Free Energy 0.182810 Eh
Sum of electronic and zero-point Energies -519.584783 Eh
Sum of electronic and thermal Energies -519.574518 Eh
Sum of electronic and thermal Enthalpies -519.573574 Eh
Sum of electronic and thermal Free Energies -519.621587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1251 1.0968 1.4929 1.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0008 -74.1047 -69.5319 3.3729 -0.8492 3.0015

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