GENERAL INFO

Title: /631Gd/B97D3 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321667
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB97D3
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: -347.801161484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.7465 0.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6050 -34.8138 -40.9359 2.9983 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.801161484 Eh
Zero-point correction 0.148526 Eh
Thermal correction to Energy 0.155312 Eh
Thermal correction to Enthalpy 0.156256 Eh
Thermal correction to Gibbs Free Energy 0.118820 Eh
Sum of electronic and zero-point Energies -347.652636 Eh
Sum of electronic and thermal Energies -347.645850 Eh
Sum of electronic and thermal Enthalpies -347.644906 Eh
Sum of electronic and thermal Free Energies -347.682342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7465 0.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6050 -34.8138 -40.9359 2.9983 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License