GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/Opt A-TS-cyclohexadiene-O-2-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499450
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C7H12O
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: -348.601145273 Eh
Zero-point correction 0.169290 Eh
Thermal correction to Energy 0.179048 Eh
Thermal correction to Enthalpy 0.179992 Eh
Thermal correction to Gibbs Free Energy 0.133675 Eh
Sum of electronic and zero-point Energies -348.431855 Eh
Sum of electronic and thermal Energies -348.422097 Eh
Sum of electronic and thermal Enthalpies -348.421153 Eh
Sum of electronic and thermal Free Energies -348.467470 Eh

Spin

S^2

S**2 before annihilation = 0.9262

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2660 0.1986 0.8110 1.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1977 -45.3178 -51.4237 -0.4459 -2.2132 0.2296

JOB |

Energies

Energy Value Units
SCF Done: -348.601145273 Eh
Zero-point correction 0.169290 Eh
Thermal correction to Energy 0.179048 Eh
Thermal correction to Enthalpy 0.179992 Eh
Thermal correction to Gibbs Free Energy 0.133675 Eh
Sum of electronic and zero-point Energies -348.431855 Eh
Sum of electronic and thermal Energies -348.422097 Eh
Sum of electronic and thermal Enthalpies -348.421153 Eh
Sum of electronic and thermal Free Energies -348.467470 Eh

Spin

S^2

S**2 before annihilation = 0.9262

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2660 0.1986 0.8110 1.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1977 -45.3178 -51.4237 -0.4459 -2.2132 0.2296

Report data Creative Commons License
This HTML file Creative Commons License