GENERAL INFO

Title: /syn_cpp si_TSM1M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478660
Program: Gaussian 16 ES64L-G16RevA.03
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: -781.898687359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6525 1.8811 -0.0683 9.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1211 -111.3659 -118.1283 -4.3308 0.8069 0.5436

JOB |

Energies

Energy Value Units
SCF Done: -781.898687359 Eh
Zero-point correction 0.488342 Eh
Thermal correction to Energy 0.508424 Eh
Thermal correction to Enthalpy 0.509368 Eh
Thermal correction to Gibbs Free Energy 0.443336 Eh
Sum of electronic and zero-point Energies -781.410345 Eh
Sum of electronic and thermal Energies -781.390263 Eh
Sum of electronic and thermal Enthalpies -781.389319 Eh
Sum of electronic and thermal Free Energies -781.455352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6525 1.8811 -0.0683 9.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1211 -111.3659 -118.1283 -4.3308 0.8069 0.5436

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