GENERAL INFO

Title: /def2SVP/B1LYP TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321765
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB1LYP
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: -347.564538210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3364 0.0812 -0.0000 0.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7713 -35.8831 -43.5826 2.1845 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.564538210 Eh
Zero-point correction 0.150369 Eh
Thermal correction to Energy 0.156320 Eh
Thermal correction to Enthalpy 0.157265 Eh
Thermal correction to Gibbs Free Energy 0.120694 Eh
Sum of electronic and zero-point Energies -347.414169 Eh
Sum of electronic and thermal Energies -347.408218 Eh
Sum of electronic and thermal Enthalpies -347.407274 Eh
Sum of electronic and thermal Free Energies -347.443845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3364 0.0812 -0.0000 0.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7714 -35.8831 -43.5826 2.1845 0.0000 -0.0000

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