GENERAL INFO

Title: TS8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322067
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RCAM-B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -347.824994678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7135 0.4607 0.6093 2.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5230 -35.7631 -51.7696 -0.1382 -0.3464 1.0497

JOB |

Energies

Energy Value Units
SCF Done: -347.824994678 Eh
Zero-point correction 0.149265 Eh
Thermal correction to Energy 0.155749 Eh
Thermal correction to Enthalpy 0.156694 Eh
Thermal correction to Gibbs Free Energy 0.118695 Eh
Sum of electronic and zero-point Energies -347.675730 Eh
Sum of electronic and thermal Energies -347.669245 Eh
Sum of electronic and thermal Enthalpies -347.668301 Eh
Sum of electronic and thermal Free Energies -347.706300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7135 0.4607 0.6093 2.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5230 -35.7631 -51.7696 -0.1382 -0.3464 1.0497

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