GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexatriene-incomplete/Opt D-TS-BCB-cyclohexatriene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499281
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H12
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: -387.616198035 Eh
Zero-point correction 0.185968 Eh
Thermal correction to Energy 0.195382 Eh
Thermal correction to Enthalpy 0.196327 Eh
Thermal correction to Gibbs Free Energy 0.150832 Eh
Sum of electronic and zero-point Energies -387.430230 Eh
Sum of electronic and thermal Energies -387.420816 Eh
Sum of electronic and thermal Enthalpies -387.419871 Eh
Sum of electronic and thermal Free Energies -387.465366 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8252 2.3315 -0.6025 3.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7992 -60.8335 -60.6991 -2.3135 0.5120 0.6106

JOB |

Energies

Energy Value Units
SCF Done: -387.616198035 Eh
Zero-point correction 0.185968 Eh
Thermal correction to Energy 0.195382 Eh
Thermal correction to Enthalpy 0.196327 Eh
Thermal correction to Gibbs Free Energy 0.150832 Eh
Sum of electronic and zero-point Energies -387.430230 Eh
Sum of electronic and thermal Energies -387.420816 Eh
Sum of electronic and thermal Enthalpies -387.419871 Eh
Sum of electronic and thermal Free Energies -387.465366 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8252 2.3315 -0.6025 3.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7992 -60.8335 -60.6991 -2.3135 0.5120 0.6106

Report data Creative Commons License
This HTML file Creative Commons License