GENERAL INFO

Title: /def2SVP/M11 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321840
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.531288436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0873 -68.7108 -42.6532 52.1695 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.531308132 Eh
Zero-point correction 0.150642 Eh
Thermal correction to Energy 0.156852 Eh
Thermal correction to Enthalpy 0.157796 Eh
Thermal correction to Gibbs Free Energy 0.121600 Eh
Sum of electronic and zero-point Energies -347.380666 Eh
Sum of electronic and thermal Energies -347.374456 Eh
Sum of electronic and thermal Enthalpies -347.373512 Eh
Sum of electronic and thermal Free Energies -347.409708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0558 -36.7425 -42.6531 3.9123 -0.0000 -0.0000

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