GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319905
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H27O
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -815.093113887 Eh

Spin

S^2

S**2 before annihilation = 0.7764

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5542 3.3357 -1.0807 5.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4950 -129.1579 -118.7895 14.1330 -5.3784 2.2182

JOB |

Energies

Energy Value Units
SCF Done: -815.093113887 Eh
Zero-point correction 0.420644 Eh
Thermal correction to Energy 0.439449 Eh
Thermal correction to Enthalpy 0.440394 Eh
Thermal correction to Gibbs Free Energy 0.375336 Eh
Sum of electronic and zero-point Energies -814.672470 Eh
Sum of electronic and thermal Energies -814.653665 Eh
Sum of electronic and thermal Enthalpies -814.652720 Eh
Sum of electronic and thermal Free Energies -814.717778 Eh

Spin

S^2

S**2 before annihilation = 0.7764

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5542 3.3357 -1.0807 5.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4950 -129.1579 -118.7895 14.1330 -5.3784 2.2182

Report data Creative Commons License
This HTML file Creative Commons License