GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cubene-complete/Opt A-TS-cubene-fo_tight_redo_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499404
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H12
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: -387.491029068 Eh
Zero-point correction 0.183309 Eh
Thermal correction to Energy 0.192095 Eh
Thermal correction to Enthalpy 0.193039 Eh
Thermal correction to Gibbs Free Energy 0.149515 Eh
Sum of electronic and zero-point Energies -387.307720 Eh
Sum of electronic and thermal Energies -387.298934 Eh
Sum of electronic and thermal Enthalpies -387.297990 Eh
Sum of electronic and thermal Free Energies -387.341514 Eh

Spin

S^2

S**2 before annihilation = 0.7269

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2080 -0.0000 1.4511 1.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0281 -58.9805 -62.6577 -0.0000 0.4975 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -387.491029068 Eh
Zero-point correction 0.183309 Eh
Thermal correction to Energy 0.192095 Eh
Thermal correction to Enthalpy 0.193039 Eh
Thermal correction to Gibbs Free Energy 0.149515 Eh
Sum of electronic and zero-point Energies -387.307720 Eh
Sum of electronic and thermal Energies -387.298934 Eh
Sum of electronic and thermal Enthalpies -387.297990 Eh
Sum of electronic and thermal Free Energies -387.341514 Eh

Spin

S^2

S**2 before annihilation = 0.7269

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2080 -0.0000 1.4511 1.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0281 -58.9805 -62.6577 -0.0000 0.4975 0.0000

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