GENERAL INFO

Title: /631Gd/HSEH1PBE TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321734
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RHSEH1PBE
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: -347.640837211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5467 0.0444 -0.0000 0.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4398 -34.4361 -42.8874 2.3110 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.640837211 Eh
Zero-point correction 0.152130 Eh
Thermal correction to Energy 0.157980 Eh
Thermal correction to Enthalpy 0.158924 Eh
Thermal correction to Gibbs Free Energy 0.122540 Eh
Sum of electronic and zero-point Energies -347.488707 Eh
Sum of electronic and thermal Energies -347.482857 Eh
Sum of electronic and thermal Enthalpies -347.481913 Eh
Sum of electronic and thermal Free Energies -347.518298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5468 0.0444 -0.0000 0.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4398 -34.4361 -42.8874 2.3109 -0.0000 -0.0000

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