GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/benzyne-incomplete/Opt L-TS-benzyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499243
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C14H16
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: -542.310883915 Eh
Zero-point correction 0.257984 Eh
Thermal correction to Energy 0.269915 Eh
Thermal correction to Enthalpy 0.270859 Eh
Thermal correction to Gibbs Free Energy 0.219509 Eh
Sum of electronic and zero-point Energies -542.052900 Eh
Sum of electronic and thermal Energies -542.040969 Eh
Sum of electronic and thermal Enthalpies -542.040025 Eh
Sum of electronic and thermal Free Energies -542.091375 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9561 -1.4648 0.0001 3.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0128 -82.2385 -85.2929 -2.0078 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -542.310883915 Eh
Zero-point correction 0.257984 Eh
Thermal correction to Energy 0.269915 Eh
Thermal correction to Enthalpy 0.270859 Eh
Thermal correction to Gibbs Free Energy 0.219509 Eh
Sum of electronic and zero-point Energies -542.052900 Eh
Sum of electronic and thermal Energies -542.040969 Eh
Sum of electronic and thermal Enthalpies -542.040025 Eh
Sum of electronic and thermal Free Energies -542.091375 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9561 -1.4648 0.0001 3.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0128 -82.2385 -85.2929 -2.0078 0.0001 -0.0001

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