GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cubene-complete/Opt K-TS-cubene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499414
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: -580.218534521 Eh
Zero-point correction 0.262951 Eh
Thermal correction to Energy 0.274321 Eh
Thermal correction to Enthalpy 0.275265 Eh
Thermal correction to Gibbs Free Energy 0.223976 Eh
Sum of electronic and zero-point Energies -579.955584 Eh
Sum of electronic and thermal Energies -579.944214 Eh
Sum of electronic and thermal Enthalpies -579.943269 Eh
Sum of electronic and thermal Free Energies -579.994558 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 0.0002 1.4939 1.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1511 -87.1468 -90.2247 -0.0004 -4.4729 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -580.218534521 Eh
Zero-point correction 0.262951 Eh
Thermal correction to Energy 0.274321 Eh
Thermal correction to Enthalpy 0.275265 Eh
Thermal correction to Gibbs Free Energy 0.223976 Eh
Sum of electronic and zero-point Energies -579.955584 Eh
Sum of electronic and thermal Energies -579.944214 Eh
Sum of electronic and thermal Enthalpies -579.943269 Eh
Sum of electronic and thermal Free Energies -579.994558 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 0.0002 1.4939 1.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1511 -87.1468 -90.2247 -0.0004 -4.4729 -0.0003

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