GENERAL INFO

Title: TS11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322077
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: -347.842427558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4796 -0.5042 0.7283 1.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7536 -36.6244 -51.4049 1.2042 -0.2105 0.1597

JOB |

Energies

Energy Value Units
SCF Done: -347.842427558 Eh
Zero-point correction 0.150791 Eh
Thermal correction to Energy 0.157147 Eh
Thermal correction to Enthalpy 0.158091 Eh
Thermal correction to Gibbs Free Energy 0.120294 Eh
Sum of electronic and zero-point Energies -347.691636 Eh
Sum of electronic and thermal Energies -347.685281 Eh
Sum of electronic and thermal Enthalpies -347.684336 Eh
Sum of electronic and thermal Free Energies -347.722133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4796 -0.5042 0.7283 1.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7536 -36.6244 -51.4049 1.2042 -0.2105 0.1597

Report data Creative Commons License
This HTML file Creative Commons License