GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cubene-complete/Opt J-TS-cubene-fo-2.2_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499413
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C15H16
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: -580.242454324 Eh
Zero-point correction 0.263038 Eh
Thermal correction to Energy 0.274274 Eh
Thermal correction to Enthalpy 0.275218 Eh
Thermal correction to Gibbs Free Energy 0.224937 Eh
Sum of electronic and zero-point Energies -579.979417 Eh
Sum of electronic and thermal Energies -579.968180 Eh
Sum of electronic and thermal Enthalpies -579.967236 Eh
Sum of electronic and thermal Free Energies -580.017517 Eh

Spin

S^2

S**2 before annihilation = 0.1753

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5052 -0.6466 1.6502 2.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4456 -90.5087 -89.0920 -4.4544 2.4439 2.1574

JOB |

Energies

Energy Value Units
SCF Done: -580.242454324 Eh
Zero-point correction 0.263038 Eh
Thermal correction to Energy 0.274274 Eh
Thermal correction to Enthalpy 0.275218 Eh
Thermal correction to Gibbs Free Energy 0.224937 Eh
Sum of electronic and zero-point Energies -579.979417 Eh
Sum of electronic and thermal Energies -579.968180 Eh
Sum of electronic and thermal Enthalpies -579.967236 Eh
Sum of electronic and thermal Free Energies -580.017517 Eh

Spin

S^2

S**2 before annihilation = 0.1753

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5052 -0.6466 1.6502 2.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4456 -90.5087 -89.0920 -4.4544 2.4439 2.1574

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