GENERAL INFO

Title: /def2SVP/MN12SX TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321849
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RMN12SX
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: -347.428667574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5024 0.0812 -0.0000 0.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0166 -36.1207 -44.3830 2.2038 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.428667574 Eh
Zero-point correction 0.150709 Eh
Thermal correction to Energy 0.156560 Eh
Thermal correction to Enthalpy 0.157504 Eh
Thermal correction to Gibbs Free Energy 0.121134 Eh
Sum of electronic and zero-point Energies -347.277958 Eh
Sum of electronic and thermal Energies -347.272108 Eh
Sum of electronic and thermal Enthalpies -347.271163 Eh
Sum of electronic and thermal Free Energies -347.307533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5024 0.0812 -0.0000 0.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0166 -36.1207 -44.3830 2.2038 -0.0000 -0.0000

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