GENERAL INFO

Title: /631Gd/PW6B95D3 TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321681
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RPW6B95D3
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: -348.499637200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4657 0.0507 -0.0000 0.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4350 -34.5467 -42.7232 2.2992 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.499637200 Eh
Zero-point correction 0.152391 Eh
Thermal correction to Energy 0.158273 Eh
Thermal correction to Enthalpy 0.159217 Eh
Thermal correction to Gibbs Free Energy 0.122784 Eh
Sum of electronic and zero-point Energies -348.347246 Eh
Sum of electronic and thermal Energies -348.341364 Eh
Sum of electronic and thermal Enthalpies -348.340420 Eh
Sum of electronic and thermal Free Energies -348.376853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4657 0.0507 0.0000 0.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4350 -34.5467 -42.7232 2.2992 0.0000 -0.0000

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