GENERAL INFO

Title: /def2SVP/BLYP TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321757
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.603261087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.7167 0.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7824 -36.1599 -41.9568 2.8630 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.603261087 Eh
Zero-point correction 0.145753 Eh
Thermal correction to Energy 0.152841 Eh
Thermal correction to Enthalpy 0.153785 Eh
Thermal correction to Gibbs Free Energy 0.115564 Eh
Sum of electronic and zero-point Energies -347.457508 Eh
Sum of electronic and thermal Energies -347.450420 Eh
Sum of electronic and thermal Enthalpies -347.449476 Eh
Sum of electronic and thermal Free Energies -347.487697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.7167 0.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7823 -36.1599 -41.9568 2.8631 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License