GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/Opt F-TS-cyclooctyne-fo_tight_redo_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499218
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C14H22
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: -546.000952676 Eh
Zero-point correction 0.326512 Eh
Thermal correction to Energy 0.340775 Eh
Thermal correction to Enthalpy 0.341720 Eh
Thermal correction to Gibbs Free Energy 0.285031 Eh
Sum of electronic and zero-point Energies -545.674440 Eh
Sum of electronic and thermal Energies -545.660177 Eh
Sum of electronic and thermal Enthalpies -545.659233 Eh
Sum of electronic and thermal Free Energies -545.715922 Eh

Spin

S^2

S**2 before annihilation = 0.5191

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4449 0.2082 0.5013 0.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6261 -86.1654 -88.5584 0.5500 1.0734 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -546.000952676 Eh
Zero-point correction 0.326512 Eh
Thermal correction to Energy 0.340775 Eh
Thermal correction to Enthalpy 0.341720 Eh
Thermal correction to Gibbs Free Energy 0.285031 Eh
Sum of electronic and zero-point Energies -545.674440 Eh
Sum of electronic and thermal Energies -545.660177 Eh
Sum of electronic and thermal Enthalpies -545.659233 Eh
Sum of electronic and thermal Free Energies -545.715922 Eh

Spin

S^2

S**2 before annihilation = 0.5191

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4449 0.2082 0.5013 0.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6261 -86.1654 -88.5584 0.5500 1.0734 0.0144

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