GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/Opt C-TS-cyclooctyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499215
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H20
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: -468.623149722 Eh
Zero-point correction 0.288713 Eh
Thermal correction to Energy 0.301288 Eh
Thermal correction to Enthalpy 0.302232 Eh
Thermal correction to Gibbs Free Energy 0.249478 Eh
Sum of electronic and zero-point Energies -468.334437 Eh
Sum of electronic and thermal Energies -468.321862 Eh
Sum of electronic and thermal Enthalpies -468.320918 Eh
Sum of electronic and thermal Free Energies -468.373671 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5826 -0.3009 0.1346 0.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8393 -75.1308 -76.1166 0.6666 0.2476 -0.6510

JOB |

Energies

Energy Value Units
SCF Done: -468.623149722 Eh
Zero-point correction 0.288713 Eh
Thermal correction to Energy 0.301288 Eh
Thermal correction to Enthalpy 0.302232 Eh
Thermal correction to Gibbs Free Energy 0.249478 Eh
Sum of electronic and zero-point Energies -468.334437 Eh
Sum of electronic and thermal Energies -468.321862 Eh
Sum of electronic and thermal Enthalpies -468.320918 Eh
Sum of electronic and thermal Free Energies -468.373671 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5826 -0.3009 0.1346 0.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8393 -75.1308 -76.1166 0.6666 0.2476 -0.6510

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