GENERAL INFO

Title: /def2SVP/B3PW91 TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321810
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB3PW91
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -347.636119117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.9216 1.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8760 -33.5808 -40.2774 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.636119117 Eh
Zero-point correction 0.150466 Eh
Thermal correction to Energy 0.156726 Eh
Thermal correction to Enthalpy 0.157670 Eh
Thermal correction to Gibbs Free Energy 0.121147 Eh
Sum of electronic and zero-point Energies -347.485654 Eh
Sum of electronic and thermal Energies -347.479393 Eh
Sum of electronic and thermal Enthalpies -347.478449 Eh
Sum of electronic and thermal Free Energies -347.514972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 1.9216 1.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8760 -33.5808 -40.2774 0.0000 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License