GENERAL INFO

Title: /def2SVP/D3BJ_CAM_B3LYP TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321843
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: -347.568669417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.1131 2.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4987 -34.1583 -40.7267 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.568669417 Eh
Zero-point correction 0.152290 Eh
Thermal correction to Energy 0.158388 Eh
Thermal correction to Enthalpy 0.159332 Eh
Thermal correction to Gibbs Free Energy 0.123066 Eh
Sum of electronic and zero-point Energies -347.416379 Eh
Sum of electronic and thermal Energies -347.410281 Eh
Sum of electronic and thermal Enthalpies -347.409337 Eh
Sum of electronic and thermal Free Energies -347.445604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 2.1131 2.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4987 -34.1583 -40.7267 0.0000 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License