GENERAL INFO

Title: /631Gd/SOGGA11X TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321729
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RSOGGA11X
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: -347.935528524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4678 0.0943 0.0000 0.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9515 -34.8434 -43.4199 2.3435 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.935528524 Eh
Zero-point correction 0.153732 Eh
Thermal correction to Energy 0.159499 Eh
Thermal correction to Enthalpy 0.160443 Eh
Thermal correction to Gibbs Free Energy 0.124183 Eh
Sum of electronic and zero-point Energies -347.781797 Eh
Sum of electronic and thermal Energies -347.776030 Eh
Sum of electronic and thermal Enthalpies -347.775086 Eh
Sum of electronic and thermal Free Energies -347.811345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4678 0.0943 0.0000 0.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9515 -34.8434 -43.4199 2.3435 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License