GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/benzyne-incomplete/Opt B-TS-benzyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499235
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H10
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: -348.390088332 Eh
Zero-point correction 0.156998 Eh
Thermal correction to Energy 0.165585 Eh
Thermal correction to Enthalpy 0.166529 Eh
Thermal correction to Gibbs Free Energy 0.122578 Eh
Sum of electronic and zero-point Energies -348.233091 Eh
Sum of electronic and thermal Energies -348.224503 Eh
Sum of electronic and thermal Enthalpies -348.223559 Eh
Sum of electronic and thermal Free Energies -348.267510 Eh

Spin

S^2

S**2 before annihilation = 0.4060

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1559 1.2840 -0.0000 2.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8767 -52.9942 -55.6098 -0.8096 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.390088332 Eh
Zero-point correction 0.156998 Eh
Thermal correction to Energy 0.165585 Eh
Thermal correction to Enthalpy 0.166529 Eh
Thermal correction to Gibbs Free Energy 0.122578 Eh
Sum of electronic and zero-point Energies -348.233091 Eh
Sum of electronic and thermal Energies -348.224503 Eh
Sum of electronic and thermal Enthalpies -348.223559 Eh
Sum of electronic and thermal Free Energies -348.267510 Eh

Spin

S^2

S**2 before annihilation = 0.4060

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1559 1.2840 -0.0000 2.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8767 -52.9942 -55.6098 -0.8096 -0.0000 -0.0000

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