GENERAL INFO

Title: /631Gd/D3BJ_CAM_B3LYP TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321676
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: -347.822921298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3457 0.0891 -0.0000 0.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9344 -35.0407 -42.9320 2.2654 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.822921298 Eh
Zero-point correction 0.152729 Eh
Thermal correction to Energy 0.158553 Eh
Thermal correction to Enthalpy 0.159497 Eh
Thermal correction to Gibbs Free Energy 0.123148 Eh
Sum of electronic and zero-point Energies -347.670192 Eh
Sum of electronic and thermal Energies -347.664368 Eh
Sum of electronic and thermal Enthalpies -347.663424 Eh
Sum of electronic and thermal Free Energies -347.699773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3458 0.0891 -0.0000 0.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9344 -35.0407 -42.9320 2.2654 -0.0000 0.0000

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