GENERAL INFO

Title: /631Gd/B97D3 TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321666
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB97D3
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: -347.796488801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3119 0.0520 -0.0000 0.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6436 -34.5929 -42.4486 2.3535 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.796488801 Eh
Zero-point correction 0.147874 Eh
Thermal correction to Energy 0.153933 Eh
Thermal correction to Enthalpy 0.154877 Eh
Thermal correction to Gibbs Free Energy 0.118190 Eh
Sum of electronic and zero-point Energies -347.648614 Eh
Sum of electronic and thermal Energies -347.642556 Eh
Sum of electronic and thermal Enthalpies -347.641612 Eh
Sum of electronic and thermal Free Energies -347.678299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3119 0.0520 -0.0000 0.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6436 -34.5929 -42.4486 2.3535 -0.0000 0.0000

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