GENERAL INFO

Title: /def2SVP/wB97X TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321877
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RwB97X
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: -347.675616225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5594 0.1117 0.0000 0.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2978 -35.4762 -43.8241 2.1332 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.675616225 Eh
Zero-point correction 0.152490 Eh
Thermal correction to Energy 0.158199 Eh
Thermal correction to Enthalpy 0.159143 Eh
Thermal correction to Gibbs Free Energy 0.123009 Eh
Sum of electronic and zero-point Energies -347.523126 Eh
Sum of electronic and thermal Energies -347.517417 Eh
Sum of electronic and thermal Enthalpies -347.516473 Eh
Sum of electronic and thermal Free Energies -347.552607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5594 0.1117 -0.0000 0.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2978 -35.4762 -43.8241 2.1332 -0.0000 0.0000

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