GENERAL INFO

Title: /ent_cpp re_transition_state
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478653
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: -781.880781886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9126 -1.8151 1.0970 7.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0409 -111.8822 -115.4590 3.1870 -1.7364 -2.7317

JOB |

Energies

Energy Value Units
SCF Done: -781.880781886 Eh
Zero-point correction 0.485078 Eh
Thermal correction to Energy 0.504296 Eh
Thermal correction to Enthalpy 0.505241 Eh
Thermal correction to Gibbs Free Energy 0.441238 Eh
Sum of electronic and zero-point Energies -781.395704 Eh
Sum of electronic and thermal Energies -781.376485 Eh
Sum of electronic and thermal Enthalpies -781.375541 Eh
Sum of electronic and thermal Free Energies -781.439544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9126 -1.8151 1.0970 7.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0409 -111.8822 -115.4590 3.1870 -1.7364 -2.7317

Report data Creative Commons License
This HTML file Creative Commons License