GENERAL INFO

Title: /def2SVP/B3LYP TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321913
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -347.766921699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3580 0.0731 -0.0000 0.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6554 -35.7695 -43.5009 2.1930 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.766921699 Eh
Zero-point correction 0.149684 Eh
Thermal correction to Energy 0.155661 Eh
Thermal correction to Enthalpy 0.156605 Eh
Thermal correction to Gibbs Free Energy 0.120002 Eh
Sum of electronic and zero-point Energies -347.617238 Eh
Sum of electronic and thermal Energies -347.611261 Eh
Sum of electronic and thermal Enthalpies -347.610317 Eh
Sum of electronic and thermal Free Energies -347.646920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3580 0.0731 0.0000 0.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6554 -35.7695 -43.5009 2.1930 0.0000 -0.0000

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