GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexatriene-incomplete/Opt J-TS-cyclohexatriene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499286
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H16
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: -504.234607813 Eh
Zero-point correction 0.251225 Eh
Thermal correction to Energy 0.262833 Eh
Thermal correction to Enthalpy 0.263777 Eh
Thermal correction to Gibbs Free Energy 0.213014 Eh
Sum of electronic and zero-point Energies -503.983383 Eh
Sum of electronic and thermal Energies -503.971775 Eh
Sum of electronic and thermal Enthalpies -503.970831 Eh
Sum of electronic and thermal Free Energies -504.021594 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9511 -1.8641 0.3143 3.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3863 -80.8829 -77.8938 -4.8861 0.4659 1.0818

JOB |

Energies

Energy Value Units
SCF Done: -504.234607813 Eh
Zero-point correction 0.251225 Eh
Thermal correction to Energy 0.262833 Eh
Thermal correction to Enthalpy 0.263777 Eh
Thermal correction to Gibbs Free Energy 0.213014 Eh
Sum of electronic and zero-point Energies -503.983383 Eh
Sum of electronic and thermal Energies -503.971775 Eh
Sum of electronic and thermal Enthalpies -503.970831 Eh
Sum of electronic and thermal Free Energies -504.021594 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9511 -1.8641 0.3143 3.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3863 -80.8829 -77.8938 -4.8861 0.4659 1.0818

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