GENERAL INFO

Title: /def2SVP/PBEh1PBE TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321858
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RPBEh1PBE
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: -347.397834562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6451 0.0426 -0.0000 0.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1495 -35.2306 -43.6382 2.1547 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.397834562 Eh
Zero-point correction 0.151314 Eh
Thermal correction to Energy 0.157155 Eh
Thermal correction to Enthalpy 0.158099 Eh
Thermal correction to Gibbs Free Energy 0.121738 Eh
Sum of electronic and zero-point Energies -347.246520 Eh
Sum of electronic and thermal Energies -347.240680 Eh
Sum of electronic and thermal Enthalpies -347.239735 Eh
Sum of electronic and thermal Free Energies -347.276097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6451 0.0426 0.0000 0.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1495 -35.2306 -43.6382 2.1547 -0.0000 -0.0000

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