GENERAL INFO

Title: /syn_cpp si_transition_state
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478651
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: -781.891601195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2596 1.9093 0.2975 7.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5536 -110.6166 -118.4962 -4.4797 -0.1955 0.3669

JOB |

Energies

Energy Value Units
SCF Done: -781.891601195 Eh
Zero-point correction 0.485518 Eh
Thermal correction to Energy 0.504733 Eh
Thermal correction to Enthalpy 0.505678 Eh
Thermal correction to Gibbs Free Energy 0.441912 Eh
Sum of electronic and zero-point Energies -781.406084 Eh
Sum of electronic and thermal Energies -781.386868 Eh
Sum of electronic and thermal Enthalpies -781.385924 Eh
Sum of electronic and thermal Free Energies -781.449689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2596 1.9093 0.2975 7.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5536 -110.6166 -118.4962 -4.4798 -0.1955 0.3669

Report data Creative Commons License
This HTML file Creative Commons License