GENERAL INFO

Title: TS9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322066
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RCAM-B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -347.800525559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2273 0.7739 -0.3212 2.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6100 -36.1931 -50.9155 0.9232 -0.6199 -1.3491

JOB |

Energies

Energy Value Units
SCF Done: -347.800525559 Eh
Zero-point correction 0.150163 Eh
Thermal correction to Energy 0.156502 Eh
Thermal correction to Enthalpy 0.157446 Eh
Thermal correction to Gibbs Free Energy 0.119675 Eh
Sum of electronic and zero-point Energies -347.650363 Eh
Sum of electronic and thermal Energies -347.644023 Eh
Sum of electronic and thermal Enthalpies -347.643079 Eh
Sum of electronic and thermal Free Energies -347.680851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2273 0.7739 -0.3212 2.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6100 -36.1931 -50.9155 0.9232 -0.6199 -1.3491

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