GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexatriene-incomplete/Opt B-TS-cyclohexatriene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499279
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H12
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: -349.560268015 Eh
Zero-point correction 0.178307 Eh
Thermal correction to Energy 0.187804 Eh
Thermal correction to Enthalpy 0.188748 Eh
Thermal correction to Gibbs Free Energy 0.142754 Eh
Sum of electronic and zero-point Energies -349.381961 Eh
Sum of electronic and thermal Energies -349.372464 Eh
Sum of electronic and thermal Enthalpies -349.371520 Eh
Sum of electronic and thermal Free Energies -349.417514 Eh

Spin

S^2

S**2 before annihilation = 0.5717

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1819 -1.2020 -0.1992 1.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8081 -55.4966 -55.8750 -0.3722 -0.1330 -0.8801

JOB |

Energies

Energy Value Units
SCF Done: -349.560268015 Eh
Zero-point correction 0.178307 Eh
Thermal correction to Energy 0.187804 Eh
Thermal correction to Enthalpy 0.188748 Eh
Thermal correction to Gibbs Free Energy 0.142754 Eh
Sum of electronic and zero-point Energies -349.381961 Eh
Sum of electronic and thermal Energies -349.372464 Eh
Sum of electronic and thermal Enthalpies -349.371520 Eh
Sum of electronic and thermal Free Energies -349.417514 Eh

Spin

S^2

S**2 before annihilation = 0.5717

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1819 -1.2020 -0.1992 1.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8081 -55.4966 -55.8750 -0.3722 -0.1330 -0.8801

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