GENERAL INFO

Title: /def2SVP/BHandHLYP TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321770
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RBHandHLYP
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: -347.538643576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3672 0.1153 -0.0000 0.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7093 -35.8404 -43.7088 2.1461 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.538643576 Eh
Zero-point correction 0.155134 Eh
Thermal correction to Energy 0.160839 Eh
Thermal correction to Enthalpy 0.161783 Eh
Thermal correction to Gibbs Free Energy 0.125613 Eh
Sum of electronic and zero-point Energies -347.383510 Eh
Sum of electronic and thermal Energies -347.377805 Eh
Sum of electronic and thermal Enthalpies -347.376860 Eh
Sum of electronic and thermal Free Energies -347.413031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3672 0.1153 0.0000 0.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7093 -35.8404 -43.7088 2.1461 0.0000 0.0000

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