GENERAL INFO

Title: TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322070
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: -347.797953345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2727 -1.3643 0.7778 1.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4831 -41.1578 -42.6444 1.3771 -0.8103 -0.7655

JOB |

Energies

Energy Value Units
SCF Done: -347.797953345 Eh
Zero-point correction 0.153635 Eh
Thermal correction to Energy 0.159398 Eh
Thermal correction to Enthalpy 0.160342 Eh
Thermal correction to Gibbs Free Energy 0.124021 Eh
Sum of electronic and zero-point Energies -347.644318 Eh
Sum of electronic and thermal Energies -347.638555 Eh
Sum of electronic and thermal Enthalpies -347.637611 Eh
Sum of electronic and thermal Free Energies -347.673932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2727 -1.3643 0.7778 1.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4831 -41.1578 -42.6444 1.3771 -0.8103 -0.7655

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