GENERAL INFO

Title: /631Gd/D3BJ_CAM_B3LYP TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321675
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RCAM-B3LYP
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: -347.823123215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 2.1093 2.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6167 -33.4907 -40.0154 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.823123215 Eh
Zero-point correction 0.153276 Eh
Thermal correction to Energy 0.159359 Eh
Thermal correction to Enthalpy 0.160303 Eh
Thermal correction to Gibbs Free Energy 0.124057 Eh
Sum of electronic and zero-point Energies -347.669847 Eh
Sum of electronic and thermal Energies -347.663764 Eh
Sum of electronic and thermal Enthalpies -347.662820 Eh
Sum of electronic and thermal Free Energies -347.699066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 2.1093 2.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6167 -33.4907 -40.0154 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License