GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cubene-complete/Opt L-TS-cubene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499415
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C16H18
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: -619.492528351 Eh
Zero-point correction 0.291362 Eh
Thermal correction to Energy 0.303639 Eh
Thermal correction to Enthalpy 0.304583 Eh
Thermal correction to Gibbs Free Energy 0.252236 Eh
Sum of electronic and zero-point Energies -619.201166 Eh
Sum of electronic and thermal Energies -619.188890 Eh
Sum of electronic and thermal Enthalpies -619.187945 Eh
Sum of electronic and thermal Free Energies -619.240292 Eh

Spin

S^2

S**2 before annihilation = 0.1852

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8497 -0.0000 1.7836 1.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4465 -93.9432 -97.7330 -0.0000 2.7436 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -619.492528351 Eh
Zero-point correction 0.291362 Eh
Thermal correction to Energy 0.303639 Eh
Thermal correction to Enthalpy 0.304583 Eh
Thermal correction to Gibbs Free Energy 0.252236 Eh
Sum of electronic and zero-point Energies -619.201166 Eh
Sum of electronic and thermal Energies -619.188890 Eh
Sum of electronic and thermal Enthalpies -619.187945 Eh
Sum of electronic and thermal Free Energies -619.240292 Eh

Spin

S^2

S**2 before annihilation = 0.1852

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8497 -0.0000 1.7836 1.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4465 -93.9432 -97.7330 -0.0000 2.7436 0.0000

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