GENERAL INFO

Title: 14_A1-IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501128
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C20H33
Calculation type: Geometry optimization TS
Method(s): mpw1pw91
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: -781.599862826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3534 1.9751 0.2694 7.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0320 -107.3293 -115.5830 -4.3491 -0.2463 0.3021

JOB |

Energies

Energy Value Units
SCF Done: -781.599862826 Eh
Zero-point correction 0.489087 Eh
Thermal correction to Energy 0.508235 Eh
Thermal correction to Enthalpy 0.509179 Eh
Thermal correction to Gibbs Free Energy 0.445530 Eh
Sum of electronic and zero-point Energies -781.110776 Eh
Sum of electronic and thermal Energies -781.091628 Eh
Sum of electronic and thermal Enthalpies -781.090684 Eh
Sum of electronic and thermal Free Energies -781.154332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3534 1.9751 0.2694 7.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0319 -107.3293 -115.5830 -4.3491 -0.2463 0.3022

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