GENERAL INFO

Title: TS6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322069
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: -347.783147960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8552 -1.3942 0.5986 2.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8690 -41.3746 -43.0638 -3.7724 -0.6639 -1.0097

JOB |

Energies

Energy Value Units
SCF Done: -347.783147960 Eh
Zero-point correction 0.154027 Eh
Thermal correction to Energy 0.159846 Eh
Thermal correction to Enthalpy 0.160790 Eh
Thermal correction to Gibbs Free Energy 0.124375 Eh
Sum of electronic and zero-point Energies -347.629121 Eh
Sum of electronic and thermal Energies -347.623302 Eh
Sum of electronic and thermal Enthalpies -347.622358 Eh
Sum of electronic and thermal Free Energies -347.658773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8552 -1.3942 0.5986 2.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8690 -41.3746 -43.0638 -3.7724 -0.6639 -1.0097

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