GENERAL INFO

Title: /def2SVP/M06 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321798
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RM06
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: -347.485897202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5772 0.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1905 -35.9780 -42.4562 3.0772 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.485897202 Eh
Zero-point correction 0.148651 Eh
Thermal correction to Energy 0.155073 Eh
Thermal correction to Enthalpy 0.156018 Eh
Thermal correction to Gibbs Free Energy 0.118778 Eh
Sum of electronic and zero-point Energies -347.337247 Eh
Sum of electronic and thermal Energies -347.330824 Eh
Sum of electronic and thermal Enthalpies -347.329880 Eh
Sum of electronic and thermal Free Energies -347.367119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5772 0.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1905 -35.9780 -42.4562 3.0772 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License