GENERAL INFO

Title: /def2SVP/M11 TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321839
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RM11
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: -347.526998199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7071 0.0036 0.0000 0.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0385 -34.7674 -43.7805 2.2580 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.526998199 Eh
Zero-point correction 0.150284 Eh
Thermal correction to Energy 0.156213 Eh
Thermal correction to Enthalpy 0.157157 Eh
Thermal correction to Gibbs Free Energy 0.120634 Eh
Sum of electronic and zero-point Energies -347.376714 Eh
Sum of electronic and thermal Energies -347.370785 Eh
Sum of electronic and thermal Enthalpies -347.369841 Eh
Sum of electronic and thermal Free Energies -347.406364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7071 0.0036 -0.0000 0.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0385 -34.7674 -43.7805 2.2580 -0.0000 -0.0000

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