GENERAL INFO

Title: /def2SVP/tHCTHhyb TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321867
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RtHCTHhyb
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: -347.721123056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4420 0.0422 -0.0000 0.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3607 -35.3273 -43.3784 2.2254 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.721123056 Eh
Zero-point correction 0.148581 Eh
Thermal correction to Energy 0.154724 Eh
Thermal correction to Enthalpy 0.155668 Eh
Thermal correction to Gibbs Free Energy 0.118702 Eh
Sum of electronic and zero-point Energies -347.572542 Eh
Sum of electronic and thermal Energies -347.566399 Eh
Sum of electronic and thermal Enthalpies -347.565455 Eh
Sum of electronic and thermal Free Energies -347.602421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4420 0.0422 -0.0000 0.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3607 -35.3273 -43.3784 2.2254 -0.0000 0.0000

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