GENERAL INFO

Title: /syn_cpp si_TSIM2C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478662
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: -781.899888471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9516 0.7011 0.0975 9.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5399 -110.9181 -118.5035 0.9462 -0.3124 2.1700

JOB |

Energies

Energy Value Units
SCF Done: -781.899888471 Eh
Zero-point correction 0.488338 Eh
Thermal correction to Energy 0.508856 Eh
Thermal correction to Enthalpy 0.509800 Eh
Thermal correction to Gibbs Free Energy 0.441671 Eh
Sum of electronic and zero-point Energies -781.411550 Eh
Sum of electronic and thermal Energies -781.391032 Eh
Sum of electronic and thermal Enthalpies -781.390088 Eh
Sum of electronic and thermal Free Energies -781.458217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9516 0.7011 0.0975 9.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5399 -110.9181 -118.5035 0.9462 -0.3124 2.1700

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