GENERAL INFO

Title: TS1B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322075
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H11O
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

JOB |

Energies

Energy Value Units
SCF Done: -424.208676774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4988 0.8775 -0.5109 1.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0346 -46.6450 -46.6016 -1.7296 0.0305 3.5581

JOB |

Energies

Energy Value Units
SCF Done: -424.208676774 Eh
Zero-point correction 0.176942 Eh
Thermal correction to Energy 0.186751 Eh
Thermal correction to Enthalpy 0.187695 Eh
Thermal correction to Gibbs Free Energy 0.142099 Eh
Sum of electronic and zero-point Energies -424.031735 Eh
Sum of electronic and thermal Energies -424.021926 Eh
Sum of electronic and thermal Enthalpies -424.020982 Eh
Sum of electronic and thermal Free Energies -424.066578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4988 0.8775 -0.5109 1.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0346 -46.6450 -46.6016 -1.7296 0.0305 3.5581

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