GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/Opt K-TS-cyclooctyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499223
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C15H22
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: -584.038757839 Eh
Zero-point correction 0.332483 Eh
Thermal correction to Energy 0.347313 Eh
Thermal correction to Enthalpy 0.348257 Eh
Thermal correction to Gibbs Free Energy 0.289845 Eh
Sum of electronic and zero-point Energies -583.706275 Eh
Sum of electronic and thermal Energies -583.691445 Eh
Sum of electronic and thermal Enthalpies -583.690501 Eh
Sum of electronic and thermal Free Energies -583.748913 Eh

Spin

S^2

S**2 before annihilation = 0.2729

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1422 0.1079 0.3682 1.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6165 -89.7961 -93.0893 -0.7092 -0.8868 0.5648

JOB |

Energies

Energy Value Units
SCF Done: -584.038757839 Eh
Zero-point correction 0.332483 Eh
Thermal correction to Energy 0.347313 Eh
Thermal correction to Enthalpy 0.348257 Eh
Thermal correction to Gibbs Free Energy 0.289845 Eh
Sum of electronic and zero-point Energies -583.706275 Eh
Sum of electronic and thermal Energies -583.691445 Eh
Sum of electronic and thermal Enthalpies -583.690501 Eh
Sum of electronic and thermal Free Energies -583.748913 Eh

Spin

S^2

S**2 before annihilation = 0.2729

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1422 0.1079 0.3682 1.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6165 -89.7961 -93.0893 -0.7092 -0.8868 0.5648

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