GENERAL INFO

Title: /631Gd/D3BJ_BLYP TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321608
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RBLYP
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: -347.897595193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 0.0453 -0.0000 0.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0942 -35.1316 -42.6391 2.3111 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.897595193 Eh
Zero-point correction 0.146149 Eh
Thermal correction to Energy 0.152397 Eh
Thermal correction to Enthalpy 0.153341 Eh
Thermal correction to Gibbs Free Energy 0.116282 Eh
Sum of electronic and zero-point Energies -347.751446 Eh
Sum of electronic and thermal Energies -347.745198 Eh
Sum of electronic and thermal Enthalpies -347.744254 Eh
Sum of electronic and thermal Free Energies -347.781314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2273 0.0453 -0.0000 0.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0942 -35.1316 -42.6391 2.3111 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License