GENERAL INFO

Title: /Related_proton_transfer TSA3C3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478664
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C20H33
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -781.880205874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8272 1.2610 0.9712 7.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5770 -112.2930 -116.7793 3.0305 2.6613 0.5051

JOB |

Energies

Energy Value Units
SCF Done: -781.880205874 Eh
Zero-point correction 0.484990 Eh
Thermal correction to Energy 0.504443 Eh
Thermal correction to Enthalpy 0.505388 Eh
Thermal correction to Gibbs Free Energy 0.440598 Eh
Sum of electronic and zero-point Energies -781.395216 Eh
Sum of electronic and thermal Energies -781.375762 Eh
Sum of electronic and thermal Enthalpies -781.374818 Eh
Sum of electronic and thermal Free Energies -781.439608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8272 1.2610 0.9712 7.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5770 -112.2930 -116.7793 3.0305 2.6613 0.5051

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