GENERAL INFO

Title: /def2SVP/BMK TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321832
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RBMK
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: -347.509649795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2411 -0.3925 0.0000 1.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4908 -34.8518 -43.7866 1.7832 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.509649795 Eh
Zero-point correction 0.150787 Eh
Thermal correction to Energy 0.156880 Eh
Thermal correction to Enthalpy 0.157824 Eh
Thermal correction to Gibbs Free Energy 0.120949 Eh
Sum of electronic and zero-point Energies -347.358863 Eh
Sum of electronic and thermal Energies -347.352770 Eh
Sum of electronic and thermal Enthalpies -347.351825 Eh
Sum of electronic and thermal Free Energies -347.388701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2411 -0.3925 -0.0000 1.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4908 -34.8518 -43.7866 1.7832 -0.0000 0.0000

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