GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/Opt J-TS-cyclohexadiene-O-2-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499459
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H16O
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: -541.353501245 Eh
Zero-point correction 0.251054 Eh
Thermal correction to Energy 0.262563 Eh
Thermal correction to Enthalpy 0.263508 Eh
Thermal correction to Gibbs Free Energy 0.213207 Eh
Sum of electronic and zero-point Energies -541.102448 Eh
Sum of electronic and thermal Energies -541.090938 Eh
Sum of electronic and thermal Enthalpies -541.089994 Eh
Sum of electronic and thermal Free Energies -541.140295 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1214 0.1609 -0.6564 4.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8190 -76.7823 -77.3880 2.5060 1.8381 2.2276

JOB |

Energies

Energy Value Units
SCF Done: -541.353501245 Eh
Zero-point correction 0.251054 Eh
Thermal correction to Energy 0.262563 Eh
Thermal correction to Enthalpy 0.263508 Eh
Thermal correction to Gibbs Free Energy 0.213207 Eh
Sum of electronic and zero-point Energies -541.102448 Eh
Sum of electronic and thermal Energies -541.090938 Eh
Sum of electronic and thermal Enthalpies -541.089994 Eh
Sum of electronic and thermal Free Energies -541.140295 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1214 0.1609 -0.6564 4.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8190 -76.7823 -77.3880 2.5060 1.8381 2.2276

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