GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319900
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: -815.080408078 Eh

Spin

S^2

S**2 before annihilation = 0.7750

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9444 4.2780 0.8874 5.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1410 -131.8143 -120.1296 15.8935 4.2929 -2.0009

JOB |

Energies

Energy Value Units
SCF Done: -815.080408078 Eh
Zero-point correction 0.421329 Eh
Thermal correction to Energy 0.440046 Eh
Thermal correction to Enthalpy 0.440990 Eh
Thermal correction to Gibbs Free Energy 0.375503 Eh
Sum of electronic and zero-point Energies -814.659079 Eh
Sum of electronic and thermal Energies -814.640362 Eh
Sum of electronic and thermal Enthalpies -814.639418 Eh
Sum of electronic and thermal Free Energies -814.704905 Eh

Spin

S^2

S**2 before annihilation = 0.7750

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9444 4.2780 0.8874 5.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1410 -131.8143 -120.1296 15.8935 4.2929 -2.0009

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