GENERAL INFO

Title: /def2SVP/CAM_B3LYP TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321827
Program: Gaussian 16 ES64L-G16RevA.03
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

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.553935876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4235 0.0966 -0.0000 0.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6197 -35.8124 -43.7130 2.1578 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.553935876 Eh
Zero-point correction 0.151675 Eh
Thermal correction to Energy 0.157495 Eh
Thermal correction to Enthalpy 0.158439 Eh
Thermal correction to Gibbs Free Energy 0.122110 Eh
Sum of electronic and zero-point Energies -347.402261 Eh
Sum of electronic and thermal Energies -347.396441 Eh
Sum of electronic and thermal Enthalpies -347.395496 Eh
Sum of electronic and thermal Free Energies -347.431826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4235 0.0966 0.0000 0.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6197 -35.8124 -43.7130 2.1578 0.0000 -0.0000

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