GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322074
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: -424.207839142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1748 2.2278 -0.2141 3.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5697 -47.3872 -47.7042 1.5613 -0.4948 2.4650

JOB |

Energies

Energy Value Units
SCF Done: -424.207839142 Eh
Zero-point correction 0.179139 Eh
Thermal correction to Energy 0.187923 Eh
Thermal correction to Enthalpy 0.188868 Eh
Thermal correction to Gibbs Free Energy 0.145948 Eh
Sum of electronic and zero-point Energies -424.028701 Eh
Sum of electronic and thermal Energies -424.019916 Eh
Sum of electronic and thermal Enthalpies -424.018972 Eh
Sum of electronic and thermal Free Energies -424.061891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1748 2.2278 -0.2141 3.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5696 -47.3872 -47.7042 1.5613 -0.4948 2.4650

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