GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/benzyne-incomplete/Opt G-TS-benzyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499240
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H14
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: -464.986406555 Eh
Zero-point correction 0.222090 Eh
Thermal correction to Energy 0.232880 Eh
Thermal correction to Enthalpy 0.233824 Eh
Thermal correction to Gibbs Free Energy 0.184200 Eh
Sum of electronic and zero-point Energies -464.764317 Eh
Sum of electronic and thermal Energies -464.753527 Eh
Sum of electronic and thermal Enthalpies -464.752583 Eh
Sum of electronic and thermal Free Energies -464.802206 Eh

Spin

S^2

S**2 before annihilation = 0.4187

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9154 -1.1110 -0.4902 2.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5164 -70.9656 -73.3003 0.7078 -1.2113 1.8539

JOB |

Energies

Energy Value Units
SCF Done: -464.986406555 Eh
Zero-point correction 0.222090 Eh
Thermal correction to Energy 0.232880 Eh
Thermal correction to Enthalpy 0.233824 Eh
Thermal correction to Gibbs Free Energy 0.184200 Eh
Sum of electronic and zero-point Energies -464.764317 Eh
Sum of electronic and thermal Energies -464.753527 Eh
Sum of electronic and thermal Enthalpies -464.752583 Eh
Sum of electronic and thermal Free Energies -464.802206 Eh

Spin

S^2

S**2 before annihilation = 0.4187

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9154 -1.1110 -0.4902 2.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5164 -70.9656 -73.3003 0.7078 -1.2113 1.8539

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