GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/Opt A-TS-cyclooctyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499213
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H18
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: -391.291300692 Eh
Zero-point correction 0.251549 Eh
Thermal correction to Energy 0.264157 Eh
Thermal correction to Enthalpy 0.265102 Eh
Thermal correction to Gibbs Free Energy 0.212869 Eh
Sum of electronic and zero-point Energies -391.039752 Eh
Sum of electronic and thermal Energies -391.027143 Eh
Sum of electronic and thermal Enthalpies -391.026199 Eh
Sum of electronic and thermal Free Energies -391.078432 Eh

Spin

S^2

S**2 before annihilation = 0.6179

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1491 0.2465 0.0415 1.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5983 -62.5233 -64.9319 1.7908 -0.0462 0.2247

JOB |

Energies

Energy Value Units
SCF Done: -391.291300692 Eh
Zero-point correction 0.251549 Eh
Thermal correction to Energy 0.264157 Eh
Thermal correction to Enthalpy 0.265102 Eh
Thermal correction to Gibbs Free Energy 0.212869 Eh
Sum of electronic and zero-point Energies -391.039752 Eh
Sum of electronic and thermal Energies -391.027143 Eh
Sum of electronic and thermal Enthalpies -391.026199 Eh
Sum of electronic and thermal Free Energies -391.078432 Eh

Spin

S^2

S**2 before annihilation = 0.6179

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1491 0.2465 0.0415 1.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5983 -62.5233 -64.9319 1.7908 -0.0462 0.2247

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