GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO-complete/Opt F-TS-ABO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499479
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H20
Calculation type: Geometry optimization TS
Method(s): uwb97xd - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -506.729244327 Eh
Zero-point correction 0.298552 Eh
Thermal correction to Energy 0.310242 Eh
Thermal correction to Enthalpy 0.311186 Eh
Thermal correction to Gibbs Free Energy 0.260894 Eh
Sum of electronic and zero-point Energies -506.430692 Eh
Sum of electronic and thermal Energies -506.419002 Eh
Sum of electronic and thermal Enthalpies -506.418058 Eh
Sum of electronic and thermal Free Energies -506.468351 Eh

Spin

S^2

S**2 before annihilation = 0.6837

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5047 0.2454 0.4363 0.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5249 -81.1407 -82.0710 -1.0651 -0.7286 -1.0886

JOB |

Energies

Energy Value Units
SCF Done: -506.729244327 Eh
Zero-point correction 0.298552 Eh
Thermal correction to Energy 0.310242 Eh
Thermal correction to Enthalpy 0.311186 Eh
Thermal correction to Gibbs Free Energy 0.260894 Eh
Sum of electronic and zero-point Energies -506.430692 Eh
Sum of electronic and thermal Energies -506.419002 Eh
Sum of electronic and thermal Enthalpies -506.418058 Eh
Sum of electronic and thermal Free Energies -506.468351 Eh

Spin

S^2

S**2 before annihilation = 0.6837

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5047 0.2454 0.4363 0.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5249 -81.1407 -82.0710 -1.0651 -0.7286 -1.0886

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