GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/Opt J-TS-cyclooctyne-fo-2.0_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499222
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: -584.050813631 Eh
Zero-point correction 0.333379 Eh
Thermal correction to Energy 0.347070 Eh
Thermal correction to Enthalpy 0.348014 Eh
Thermal correction to Gibbs Free Energy 0.293285 Eh
Sum of electronic and zero-point Energies -583.717434 Eh
Sum of electronic and thermal Energies -583.703744 Eh
Sum of electronic and thermal Enthalpies -583.702800 Eh
Sum of electronic and thermal Free Energies -583.757529 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2284 1.5692 0.5996 3.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7264 -95.4975 -92.8377 0.7997 -0.1734 0.1322

JOB |

Energies

Energy Value Units
SCF Done: -584.050813631 Eh
Zero-point correction 0.333379 Eh
Thermal correction to Energy 0.347070 Eh
Thermal correction to Enthalpy 0.348014 Eh
Thermal correction to Gibbs Free Energy 0.293285 Eh
Sum of electronic and zero-point Energies -583.717434 Eh
Sum of electronic and thermal Energies -583.703744 Eh
Sum of electronic and thermal Enthalpies -583.702800 Eh
Sum of electronic and thermal Free Energies -583.757529 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2284 1.5692 0.5996 3.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7264 -95.4975 -92.8377 0.7997 -0.1734 0.1322

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