GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-1-complete/Opt D-TS-BCB-cyclohexadiene-O-1-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499189
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H12O
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: -424.727828221 Eh
Zero-point correction 0.184651 Eh
Thermal correction to Energy 0.194394 Eh
Thermal correction to Enthalpy 0.195339 Eh
Thermal correction to Gibbs Free Energy 0.148576 Eh
Sum of electronic and zero-point Energies -424.543178 Eh
Sum of electronic and thermal Energies -424.533434 Eh
Sum of electronic and thermal Enthalpies -424.532490 Eh
Sum of electronic and thermal Free Energies -424.579252 Eh

Spin

S^2

S**2 before annihilation = 0.3982

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3325 -1.3131 -0.8155 1.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6420 -59.9173 -60.9334 -1.3339 2.6362 -2.1863

JOB |

Energies

Energy Value Units
SCF Done: -424.727828221 Eh
Zero-point correction 0.184651 Eh
Thermal correction to Energy 0.194394 Eh
Thermal correction to Enthalpy 0.195339 Eh
Thermal correction to Gibbs Free Energy 0.148576 Eh
Sum of electronic and zero-point Energies -424.543178 Eh
Sum of electronic and thermal Energies -424.533434 Eh
Sum of electronic and thermal Enthalpies -424.532490 Eh
Sum of electronic and thermal Free Energies -424.579252 Eh

Spin

S^2

S**2 before annihilation = 0.3982

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3325 -1.3131 -0.8155 1.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6420 -59.9173 -60.9334 -1.3339 2.6362 -2.1863

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