GENERAL INFO

Title: Figure4_TS23_CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314190
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C9H11NO
Calculation type: Geometry optimization TS
Method(s): RPW6B95D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -479.757887466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4553 5.1693 0.7165 5.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3749 -63.7253 -65.7218 -10.0706 -0.9879 1.5552

JOB |

Energies

Energy Value Units
SCF Done: -479.757887466 Eh
Zero-point correction 0.183162 Eh
Thermal correction to Energy 0.192441 Eh
Thermal correction to Enthalpy 0.193385 Eh
Thermal correction to Gibbs Free Energy 0.148886 Eh
Sum of electronic and zero-point Energies -479.574726 Eh
Sum of electronic and thermal Energies -479.565446 Eh
Sum of electronic and thermal Enthalpies -479.564502 Eh
Sum of electronic and thermal Free Energies -479.609002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4553 5.1694 0.7165 5.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3750 -63.7253 -65.7218 -10.0706 -0.9879 1.5552

Report data Creative Commons License
This HTML file Creative Commons License