GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/Opt I-TS-cyclooctyne-fo-2.1_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499221
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C14H20
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: -544.756431155 Eh
Zero-point correction 0.303491 Eh
Thermal correction to Energy 0.317021 Eh
Thermal correction to Enthalpy 0.317965 Eh
Thermal correction to Gibbs Free Energy 0.262840 Eh
Sum of electronic and zero-point Energies -544.452940 Eh
Sum of electronic and thermal Energies -544.439410 Eh
Sum of electronic and thermal Enthalpies -544.438466 Eh
Sum of electronic and thermal Free Energies -544.493591 Eh

Spin

S^2

S**2 before annihilation = 0.2064

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2088 0.3095 0.0588 1.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9654 -83.8609 -85.3375 -1.8577 0.4288 -0.1416

JOB |

Energies

Energy Value Units
SCF Done: -544.756431155 Eh
Zero-point correction 0.303491 Eh
Thermal correction to Energy 0.317021 Eh
Thermal correction to Enthalpy 0.317965 Eh
Thermal correction to Gibbs Free Energy 0.262840 Eh
Sum of electronic and zero-point Energies -544.452940 Eh
Sum of electronic and thermal Energies -544.439410 Eh
Sum of electronic and thermal Enthalpies -544.438466 Eh
Sum of electronic and thermal Free Energies -544.493591 Eh

Spin

S^2

S**2 before annihilation = 0.2064

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2088 0.3095 0.0588 1.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9654 -83.8609 -85.3375 -1.8577 0.4288 -0.1416

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