GENERAL INFO

Title: /631Gd/wB97X TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321742
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RwB97X
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: -347.928326535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4796 0.1008 0.0000 0.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5762 -34.6416 -43.0186 2.2737 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.928326536 Eh
Zero-point correction 0.153563 Eh
Thermal correction to Energy 0.159276 Eh
Thermal correction to Enthalpy 0.160220 Eh
Thermal correction to Gibbs Free Energy 0.124070 Eh
Sum of electronic and zero-point Energies -347.774763 Eh
Sum of electronic and thermal Energies -347.769051 Eh
Sum of electronic and thermal Enthalpies -347.768106 Eh
Sum of electronic and thermal Free Energies -347.804257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4796 0.1008 -0.0000 0.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5762 -34.6416 -43.0186 2.2737 -0.0000 0.0000

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