GENERAL INFO

Title: /def2SVP/PBE1PBE TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321927
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.362281346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6665 0.0344 0.0000 0.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1397 -35.2037 -43.6596 2.1527 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.362281346 Eh
Zero-point correction 0.151318 Eh
Thermal correction to Energy 0.157167 Eh
Thermal correction to Enthalpy 0.158111 Eh
Thermal correction to Gibbs Free Energy 0.121735 Eh
Sum of electronic and zero-point Energies -347.210963 Eh
Sum of electronic and thermal Energies -347.205115 Eh
Sum of electronic and thermal Enthalpies -347.204171 Eh
Sum of electronic and thermal Free Energies -347.240547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6665 0.0344 -0.0000 0.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1397 -35.2038 -43.6596 2.1527 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License