GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/Opt D-TS-BCB-cyclooctyne-1.85-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499216
Program: Gaussian 16 ES64L-G16RevC.02
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: -467.429647105 Eh
Zero-point correction 0.267177 Eh
Thermal correction to Energy 0.279344 Eh
Thermal correction to Enthalpy 0.280288 Eh
Thermal correction to Gibbs Free Energy 0.228161 Eh
Sum of electronic and zero-point Energies -467.162470 Eh
Sum of electronic and thermal Energies -467.150303 Eh
Sum of electronic and thermal Enthalpies -467.149359 Eh
Sum of electronic and thermal Free Energies -467.201486 Eh

Spin

S^2

S**2 before annihilation = 0.2398

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2812 1.0409 -0.3929 1.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4229 -73.7738 -74.7106 -3.9908 1.8823 -0.1044

JOB |

Energies

Energy Value Units
SCF Done: -467.429647105 Eh
Zero-point correction 0.267177 Eh
Thermal correction to Energy 0.279344 Eh
Thermal correction to Enthalpy 0.280288 Eh
Thermal correction to Gibbs Free Energy 0.228161 Eh
Sum of electronic and zero-point Energies -467.162470 Eh
Sum of electronic and thermal Energies -467.150303 Eh
Sum of electronic and thermal Enthalpies -467.149359 Eh
Sum of electronic and thermal Free Energies -467.201486 Eh

Spin

S^2

S**2 before annihilation = 0.2398

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2812 1.0409 -0.3929 1.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4229 -73.7738 -74.7106 -3.9908 1.8823 -0.1044

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