GENERAL INFO

Title: /def2SVP/B97D3 TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321871
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB97D3
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -347.547815281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.7460 1.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7392 -34.0888 -40.4179 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.547815281 Eh
Zero-point correction 0.146912 Eh
Thermal correction to Energy 0.153421 Eh
Thermal correction to Enthalpy 0.154365 Eh
Thermal correction to Gibbs Free Energy 0.117432 Eh
Sum of electronic and zero-point Energies -347.400903 Eh
Sum of electronic and thermal Energies -347.394394 Eh
Sum of electronic and thermal Enthalpies -347.393450 Eh
Sum of electronic and thermal Free Energies -347.430383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.7460 1.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7392 -34.0888 -40.4179 -0.0000 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License