GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/Opt E-TS-housan-cyclooctyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499217
Program: Gaussian 16 ES64L-G16RevC.02
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: -506.715357660 Eh
Zero-point correction 0.296794 Eh
Thermal correction to Energy 0.310198 Eh
Thermal correction to Enthalpy 0.311142 Eh
Thermal correction to Gibbs Free Energy 0.256217 Eh
Sum of electronic and zero-point Energies -506.418564 Eh
Sum of electronic and thermal Energies -506.405159 Eh
Sum of electronic and thermal Enthalpies -506.404215 Eh
Sum of electronic and thermal Free Energies -506.459141 Eh

Spin

S^2

S**2 before annihilation = 0.3234

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5633 -0.3483 -0.2180 0.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7631 -78.5332 -82.1954 1.5267 2.0802 0.2847

JOB |

Energies

Energy Value Units
SCF Done: -506.715357660 Eh
Zero-point correction 0.296794 Eh
Thermal correction to Energy 0.310198 Eh
Thermal correction to Enthalpy 0.311142 Eh
Thermal correction to Gibbs Free Energy 0.256217 Eh
Sum of electronic and zero-point Energies -506.418564 Eh
Sum of electronic and thermal Energies -506.405159 Eh
Sum of electronic and thermal Enthalpies -506.404215 Eh
Sum of electronic and thermal Free Energies -506.459141 Eh

Spin

S^2

S**2 before annihilation = 0.3234

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5633 -0.3483 -0.2180 0.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7631 -78.5332 -82.1954 1.5267 2.0802 0.2847

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