GENERAL INFO

Title: /wB97XD_def2TZVP TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321751
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -348.019855233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3487 0.0744 -0.0000 0.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0170 -34.7196 -43.0042 2.3046 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.019855233 Eh
Zero-point correction 0.151562 Eh
Thermal correction to Energy 0.157436 Eh
Thermal correction to Enthalpy 0.158380 Eh
Thermal correction to Gibbs Free Energy 0.121965 Eh
Sum of electronic and zero-point Energies -347.868293 Eh
Sum of electronic and thermal Energies -347.862419 Eh
Sum of electronic and thermal Enthalpies -347.861475 Eh
Sum of electronic and thermal Free Energies -347.897890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3487 0.0744 -0.0000 0.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0170 -34.7196 -43.0043 2.3046 0.0000 -0.0000

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