GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/Opt B-TS-cyclooctyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499214
Program: Gaussian 16 ES64L-G16RevC.02
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: -429.375202375 Eh
Zero-point correction 0.260052 Eh
Thermal correction to Energy 0.272420 Eh
Thermal correction to Enthalpy 0.273364 Eh
Thermal correction to Gibbs Free Energy 0.221045 Eh
Sum of electronic and zero-point Energies -429.115150 Eh
Sum of electronic and thermal Energies -429.102782 Eh
Sum of electronic and thermal Enthalpies -429.101838 Eh
Sum of electronic and thermal Free Energies -429.154157 Eh

Spin

S^2

S**2 before annihilation = 0.4529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8247 0.2217 0.0975 0.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8267 -67.9312 -69.1793 1.7422 0.0831 0.4296

JOB |

Energies

Energy Value Units
SCF Done: -429.375202375 Eh
Zero-point correction 0.260052 Eh
Thermal correction to Energy 0.272420 Eh
Thermal correction to Enthalpy 0.273364 Eh
Thermal correction to Gibbs Free Energy 0.221045 Eh
Sum of electronic and zero-point Energies -429.115150 Eh
Sum of electronic and thermal Energies -429.102782 Eh
Sum of electronic and thermal Enthalpies -429.101838 Eh
Sum of electronic and thermal Free Energies -429.154157 Eh

Spin

S^2

S**2 before annihilation = 0.4529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8247 0.2217 0.0975 0.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8267 -67.9312 -69.1793 1.7422 0.0831 0.4296

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