GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/Opt H-TS-cyclooctyne
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499220
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H18
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: -505.456427698 Eh
Zero-point correction 0.273913 Eh
Thermal correction to Energy 0.286455 Eh
Thermal correction to Enthalpy 0.287400 Eh
Thermal correction to Gibbs Free Energy 0.234104 Eh
Sum of electronic and zero-point Energies -505.182515 Eh
Sum of electronic and thermal Energies -505.169972 Eh
Sum of electronic and thermal Enthalpies -505.169028 Eh
Sum of electronic and thermal Free Energies -505.222324 Eh

Spin

S^2

S**2 before annihilation = 0.4354

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0486 -0.2344 -0.0188 2.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7623 -76.2772 -78.9872 1.9397 0.5507 -0.3514

JOB |

Energies

Energy Value Units
SCF Done: -505.456427698 Eh
Zero-point correction 0.273913 Eh
Thermal correction to Energy 0.286455 Eh
Thermal correction to Enthalpy 0.287400 Eh
Thermal correction to Gibbs Free Energy 0.234104 Eh
Sum of electronic and zero-point Energies -505.182515 Eh
Sum of electronic and thermal Energies -505.169972 Eh
Sum of electronic and thermal Enthalpies -505.169028 Eh
Sum of electronic and thermal Free Energies -505.222324 Eh

Spin

S^2

S**2 before annihilation = 0.4354

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0486 -0.2344 -0.0188 2.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7623 -76.2772 -78.9872 1.9397 0.5507 -0.3514

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