GENERAL INFO

Title: /631Gd/D3BJ_PBEPBE TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321747
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
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: -347.596327672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4966 -0.0165 -0.0000 0.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5540 -34.4940 -42.6062 2.3572 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.596327672 Eh
Zero-point correction 0.147020 Eh
Thermal correction to Energy 0.153146 Eh
Thermal correction to Enthalpy 0.154090 Eh
Thermal correction to Gibbs Free Energy 0.117272 Eh
Sum of electronic and zero-point Energies -347.449308 Eh
Sum of electronic and thermal Energies -347.443181 Eh
Sum of electronic and thermal Enthalpies -347.442237 Eh
Sum of electronic and thermal Free Energies -347.479056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4966 -0.0165 -0.0000 0.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5540 -34.4940 -42.6062 2.3572 -0.0000 0.0000

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