GENERAL INFO

Title: TS_C_primeprime_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480014
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: -781.579788603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9463 -2.9348 0.5934 3.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4256 -95.3395 -115.1413 2.4770 0.3882 -0.5099

JOB |

Energies

Energy Value Units
SCF Done: -781.579788603 Eh
Zero-point correction 0.486894 Eh
Thermal correction to Energy 0.509131 Eh
Thermal correction to Enthalpy 0.510075 Eh
Thermal correction to Gibbs Free Energy 0.437347 Eh
Sum of electronic and zero-point Energies -781.092895 Eh
Sum of electronic and thermal Energies -781.070658 Eh
Sum of electronic and thermal Enthalpies -781.069714 Eh
Sum of electronic and thermal Free Energies -781.142441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9463 -2.9348 0.5934 3.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4256 -95.3395 -115.1413 2.4770 0.3882 -0.5099

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