GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/benzyne-incomplete/Opt J-TS-benzyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499242
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H14
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: -503.066255932 Eh
Zero-point correction 0.229749 Eh
Thermal correction to Energy 0.240544 Eh
Thermal correction to Enthalpy 0.241488 Eh
Thermal correction to Gibbs Free Energy 0.192151 Eh
Sum of electronic and zero-point Energies -502.836506 Eh
Sum of electronic and thermal Energies -502.825712 Eh
Sum of electronic and thermal Enthalpies -502.824768 Eh
Sum of electronic and thermal Free Energies -502.874105 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5945 -1.3476 0.0286 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9554 -77.2089 -78.0354 4.1557 -0.6093 -0.0353

JOB |

Energies

Energy Value Units
SCF Done: -503.066255932 Eh
Zero-point correction 0.229749 Eh
Thermal correction to Energy 0.240544 Eh
Thermal correction to Enthalpy 0.241488 Eh
Thermal correction to Gibbs Free Energy 0.192151 Eh
Sum of electronic and zero-point Energies -502.836506 Eh
Sum of electronic and thermal Energies -502.825712 Eh
Sum of electronic and thermal Enthalpies -502.824768 Eh
Sum of electronic and thermal Free Energies -502.874105 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5945 -1.3476 0.0286 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9554 -77.2089 -78.0354 4.1557 -0.6093 -0.0353

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