GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/benzyne-incomplete/Opt E-TS-housan-benzyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499238
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C11H12
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: -425.727043478 Eh
Zero-point correction 0.193880 Eh
Thermal correction to Energy 0.203319 Eh
Thermal correction to Enthalpy 0.204263 Eh
Thermal correction to Gibbs Free Energy 0.158530 Eh
Sum of electronic and zero-point Energies -425.533164 Eh
Sum of electronic and thermal Energies -425.523724 Eh
Sum of electronic and thermal Enthalpies -425.522780 Eh
Sum of electronic and thermal Free Energies -425.568514 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2895 -2.4354 -0.3547 4.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6629 -64.2143 -67.4022 0.3674 1.3069 0.8622

JOB |

Energies

Energy Value Units
SCF Done: -425.727043478 Eh
Zero-point correction 0.193880 Eh
Thermal correction to Energy 0.203319 Eh
Thermal correction to Enthalpy 0.204263 Eh
Thermal correction to Gibbs Free Energy 0.158530 Eh
Sum of electronic and zero-point Energies -425.533164 Eh
Sum of electronic and thermal Energies -425.523724 Eh
Sum of electronic and thermal Enthalpies -425.522780 Eh
Sum of electronic and thermal Free Energies -425.568514 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2895 -2.4354 -0.3547 4.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6629 -64.2143 -67.4022 0.3674 1.3069 0.8622

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