GENERAL INFO

Title: /def2SVP/wB97XD TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321820
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RwB97XD
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: -347.655693169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4595 0.0835 -0.0000 0.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2201 -35.2309 -43.4333 2.1930 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.655693169 Eh
Zero-point correction 0.151622 Eh
Thermal correction to Energy 0.157446 Eh
Thermal correction to Enthalpy 0.158390 Eh
Thermal correction to Gibbs Free Energy 0.122064 Eh
Sum of electronic and zero-point Energies -347.504071 Eh
Sum of electronic and thermal Energies -347.498248 Eh
Sum of electronic and thermal Enthalpies -347.497303 Eh
Sum of electronic and thermal Free Energies -347.533629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4595 0.0835 -0.0000 0.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2201 -35.2309 -43.4333 2.1930 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License