GENERAL INFO

Title: /def2SVP/B3PW91 TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321811
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB3PW91
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: -347.647809926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5911 0.0382 -0.0000 0.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0879 -35.1313 -43.4027 2.1704 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.647809926 Eh
Zero-point correction 0.150500 Eh
Thermal correction to Energy 0.156400 Eh
Thermal correction to Enthalpy 0.157344 Eh
Thermal correction to Gibbs Free Energy 0.120883 Eh
Sum of electronic and zero-point Energies -347.497310 Eh
Sum of electronic and thermal Energies -347.491410 Eh
Sum of electronic and thermal Enthalpies -347.490466 Eh
Sum of electronic and thermal Free Energies -347.526927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5912 0.0382 -0.0000 0.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0879 -35.1313 -43.4027 2.1704 -0.0000 0.0000

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