GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/benzyne-incomplete/Opt C-TS-benzyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499236
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: -387.651168050 Eh
Zero-point correction 0.186172 Eh
Thermal correction to Energy 0.195687 Eh
Thermal correction to Enthalpy 0.196632 Eh
Thermal correction to Gibbs Free Energy 0.150535 Eh
Sum of electronic and zero-point Energies -387.464997 Eh
Sum of electronic and thermal Energies -387.455481 Eh
Sum of electronic and thermal Enthalpies -387.454536 Eh
Sum of electronic and thermal Free Energies -387.500633 Eh

Spin

S^2

S**2 before annihilation = 0.5507

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5490 1.0788 0.0186 1.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8645 -58.6292 -62.5463 -0.4809 -0.3283 -0.1322

JOB |

Energies

Energy Value Units
SCF Done: -387.651168050 Eh
Zero-point correction 0.186172 Eh
Thermal correction to Energy 0.195687 Eh
Thermal correction to Enthalpy 0.196632 Eh
Thermal correction to Gibbs Free Energy 0.150535 Eh
Sum of electronic and zero-point Energies -387.464997 Eh
Sum of electronic and thermal Energies -387.455481 Eh
Sum of electronic and thermal Enthalpies -387.454536 Eh
Sum of electronic and thermal Free Energies -387.500633 Eh

Spin

S^2

S**2 before annihilation = 0.5507

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5490 1.0788 0.0186 1.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8645 -58.6292 -62.5463 -0.4809 -0.3283 -0.1322

Report data Creative Commons License
This HTML file Creative Commons License