GENERAL INFO

Title: TS1Aeq_S1eq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23039
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C18H20
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 1

Full point group
Full point group C1 NOp 1

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

JOB |

Energies

Energy Value Units
SCF Done: -697.966174428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7784 -1.1603 0.0824 1.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2006 -94.9484 -107.4953 2.6344 -0.8385 -0.8615

JOB |

Energies

Energy Value Units
SCF Done: -697.966174428 Eh
Zero-point correction 0.324229 Eh
Thermal correction to Energy 0.341425 Eh
Thermal correction to Enthalpy 0.342369 Eh
Thermal correction to Gibbs Free Energy 0.277934 Eh
Sum of electronic and zero-point Energies -697.641945 Eh
Sum of electronic and thermal Energies -697.624750 Eh
Sum of electronic and thermal Enthalpies -697.623806 Eh
Sum of electronic and thermal Free Energies -697.688240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7784 -1.1603 0.0824 1.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2006 -94.9484 -107.4952 2.6345 -0.8385 -0.8615

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