GENERAL INFO

Title: TS_H_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480017
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: -781.612435863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1120 -2.6332 0.7309 4.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9567 -103.6743 -111.1246 7.3925 -0.4914 -1.3305

JOB |

Energies

Energy Value Units
SCF Done: -781.612435863 Eh
Zero-point correction 0.494821 Eh
Thermal correction to Energy 0.513471 Eh
Thermal correction to Enthalpy 0.514415 Eh
Thermal correction to Gibbs Free Energy 0.451999 Eh
Sum of electronic and zero-point Energies -781.117614 Eh
Sum of electronic and thermal Energies -781.098965 Eh
Sum of electronic and thermal Enthalpies -781.098021 Eh
Sum of electronic and thermal Free Energies -781.160437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1120 -2.6332 0.7309 4.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9567 -103.6743 -111.1246 7.3925 -0.4914 -1.3305

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