GENERAL INFO

Title: /ent_cpp si_transition_state
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478654
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: -781.885649201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0896 -1.7507 0.8842 6.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6819 -113.2064 -114.2430 4.9328 -0.0800 -2.6410

JOB |

Energies

Energy Value Units
SCF Done: -781.885649201 Eh
Zero-point correction 0.485909 Eh
Thermal correction to Energy 0.504877 Eh
Thermal correction to Enthalpy 0.505822 Eh
Thermal correction to Gibbs Free Energy 0.442652 Eh
Sum of electronic and zero-point Energies -781.399740 Eh
Sum of electronic and thermal Energies -781.380772 Eh
Sum of electronic and thermal Enthalpies -781.379828 Eh
Sum of electronic and thermal Free Energies -781.442997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0896 -1.7507 0.8842 6.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6819 -113.2064 -114.2430 4.9328 -0.0800 -2.6410

Report data Creative Commons License
This HTML file Creative Commons License