GENERAL INFO

Title: TS_G_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480016
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C20H33
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
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: -781.573573067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9031 1.4348 -1.2581 7.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3500 -105.7394 -114.5985 -1.2613 2.5343 -0.2235

JOB |

Energies

Energy Value Units
SCF Done: -781.573573067 Eh
Zero-point correction 0.488100 Eh
Thermal correction to Energy 0.508452 Eh
Thermal correction to Enthalpy 0.509397 Eh
Thermal correction to Gibbs Free Energy 0.441782 Eh
Sum of electronic and zero-point Energies -781.085473 Eh
Sum of electronic and thermal Energies -781.065121 Eh
Sum of electronic and thermal Enthalpies -781.064176 Eh
Sum of electronic and thermal Free Energies -781.131791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9031 1.4348 -1.2581 7.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3500 -105.7394 -114.5985 -1.2613 2.5343 -0.2235

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