GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cubene-complete/Opt I-TS-cubene-tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499412
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C14H14
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: -540.933017804 Eh
Zero-point correction 0.234263 Eh
Thermal correction to Energy 0.244528 Eh
Thermal correction to Enthalpy 0.245472 Eh
Thermal correction to Gibbs Free Energy 0.196111 Eh
Sum of electronic and zero-point Energies -540.698755 Eh
Sum of electronic and thermal Energies -540.688490 Eh
Sum of electronic and thermal Enthalpies -540.687546 Eh
Sum of electronic and thermal Free Energies -540.736907 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1038 2.6321 0.0000 2.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7886 -85.4081 -79.0259 0.8200 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -540.933017804 Eh
Zero-point correction 0.234263 Eh
Thermal correction to Energy 0.244528 Eh
Thermal correction to Enthalpy 0.245472 Eh
Thermal correction to Gibbs Free Energy 0.196111 Eh
Sum of electronic and zero-point Energies -540.698755 Eh
Sum of electronic and thermal Energies -540.688490 Eh
Sum of electronic and thermal Enthalpies -540.687546 Eh
Sum of electronic and thermal Free Energies -540.736907 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1038 2.6321 0.0000 2.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7886 -85.4081 -79.0259 0.8200 0.0000 -0.0000

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