GENERAL INFO

Title: /Related_proton_transfer TSA3D2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478672
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: -781.884716731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4698 0.1145 1.1935 7.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8761 -113.5763 -115.4855 -0.1568 -3.2019 0.3467

JOB |

Energies

Energy Value Units
SCF Done: -781.884716731 Eh
Zero-point correction 0.484711 Eh
Thermal correction to Energy 0.504316 Eh
Thermal correction to Enthalpy 0.505260 Eh
Thermal correction to Gibbs Free Energy 0.440319 Eh
Sum of electronic and zero-point Energies -781.400006 Eh
Sum of electronic and thermal Energies -781.380401 Eh
Sum of electronic and thermal Enthalpies -781.379457 Eh
Sum of electronic and thermal Free Energies -781.444398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4698 0.1145 1.1935 7.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8761 -113.5763 -115.4855 -0.1568 -3.2019 0.3467

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