GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO2-complete/Opt ABO_C-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499382
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C11H18
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: -429.357423389 Eh
Zero-point correction 0.262526 Eh
Thermal correction to Energy 0.273052 Eh
Thermal correction to Enthalpy 0.273996 Eh
Thermal correction to Gibbs Free Energy 0.226066 Eh
Sum of electronic and zero-point Energies -429.094897 Eh
Sum of electronic and thermal Energies -429.084371 Eh
Sum of electronic and thermal Enthalpies -429.083427 Eh
Sum of electronic and thermal Free Energies -429.131358 Eh

Spin

S^2

S**2 before annihilation = 0.7378

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0795 -0.5469 -0.3519 0.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9986 -71.6644 -68.4469 0.1061 0.7425 -0.3990

JOB |

Energies

Energy Value Units
SCF Done: -429.357423389 Eh
Zero-point correction 0.262526 Eh
Thermal correction to Energy 0.273052 Eh
Thermal correction to Enthalpy 0.273996 Eh
Thermal correction to Gibbs Free Energy 0.226066 Eh
Sum of electronic and zero-point Energies -429.094897 Eh
Sum of electronic and thermal Energies -429.084371 Eh
Sum of electronic and thermal Enthalpies -429.083427 Eh
Sum of electronic and thermal Free Energies -429.131358 Eh

Spin

S^2

S**2 before annihilation = 0.7378

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0795 -0.5469 -0.3519 0.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9986 -71.6644 -68.4469 0.1061 0.7425 -0.3990

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