GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/Opt G-TS-cyclooctyne-fo-2.00_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499219
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: -545.974345611 Eh
Zero-point correction 0.325343 Eh
Thermal correction to Energy 0.339954 Eh
Thermal correction to Enthalpy 0.340898 Eh
Thermal correction to Gibbs Free Energy 0.283054 Eh
Sum of electronic and zero-point Energies -545.649002 Eh
Sum of electronic and thermal Energies -545.634392 Eh
Sum of electronic and thermal Enthalpies -545.633448 Eh
Sum of electronic and thermal Free Energies -545.691291 Eh

Spin

S^2

S**2 before annihilation = 0.4870

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8975 -0.2080 -0.1340 0.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4992 -85.7147 -88.0019 -1.3127 -0.9055 1.2117

JOB |

Energies

Energy Value Units
SCF Done: -545.974345611 Eh
Zero-point correction 0.325343 Eh
Thermal correction to Energy 0.339954 Eh
Thermal correction to Enthalpy 0.340898 Eh
Thermal correction to Gibbs Free Energy 0.283054 Eh
Sum of electronic and zero-point Energies -545.649002 Eh
Sum of electronic and thermal Energies -545.634392 Eh
Sum of electronic and thermal Enthalpies -545.633448 Eh
Sum of electronic and thermal Free Energies -545.691291 Eh

Spin

S^2

S**2 before annihilation = 0.4870

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8975 -0.2080 -0.1340 0.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4992 -85.7147 -88.0019 -1.3127 -0.9055 1.2117

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