GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO2-complete/Opt ABO_E-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499384
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H18
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: -467.425857243 Eh
Zero-point correction 0.269196 Eh
Thermal correction to Energy 0.279985 Eh
Thermal correction to Enthalpy 0.280929 Eh
Thermal correction to Gibbs Free Energy 0.232648 Eh
Sum of electronic and zero-point Energies -467.156661 Eh
Sum of electronic and thermal Energies -467.145872 Eh
Sum of electronic and thermal Enthalpies -467.144928 Eh
Sum of electronic and thermal Free Energies -467.193209 Eh

Spin

S^2

S**2 before annihilation = 0.6764

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 0.5299 0.1800 0.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3769 -74.7341 -75.8199 0.1185 -2.1639 -0.8369

JOB |

Energies

Energy Value Units
SCF Done: -467.425857243 Eh
Zero-point correction 0.269196 Eh
Thermal correction to Energy 0.279985 Eh
Thermal correction to Enthalpy 0.280929 Eh
Thermal correction to Gibbs Free Energy 0.232648 Eh
Sum of electronic and zero-point Energies -467.156661 Eh
Sum of electronic and thermal Energies -467.145872 Eh
Sum of electronic and thermal Enthalpies -467.144928 Eh
Sum of electronic and thermal Free Energies -467.193209 Eh

Spin

S^2

S**2 before annihilation = 0.6764

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 0.5299 0.1800 0.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3769 -74.7341 -75.8199 0.1185 -2.1639 -0.8369

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