GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO-complete/Opt E-TS-housan-ABO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499478
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H18
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: -467.433012608 Eh
Zero-point correction 0.268486 Eh
Thermal correction to Energy 0.279428 Eh
Thermal correction to Enthalpy 0.280372 Eh
Thermal correction to Gibbs Free Energy 0.231215 Eh
Sum of electronic and zero-point Energies -467.164526 Eh
Sum of electronic and thermal Energies -467.153584 Eh
Sum of electronic and thermal Enthalpies -467.152640 Eh
Sum of electronic and thermal Free Energies -467.201798 Eh

Spin

S^2

S**2 before annihilation = 0.5576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1282 -0.4657 -0.1142 0.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5362 -75.6271 -73.8184 -0.9805 1.2324 0.9418

JOB |

Energies

Energy Value Units
SCF Done: -467.433012608 Eh
Zero-point correction 0.268486 Eh
Thermal correction to Energy 0.279428 Eh
Thermal correction to Enthalpy 0.280372 Eh
Thermal correction to Gibbs Free Energy 0.231215 Eh
Sum of electronic and zero-point Energies -467.164526 Eh
Sum of electronic and thermal Energies -467.153584 Eh
Sum of electronic and thermal Enthalpies -467.152640 Eh
Sum of electronic and thermal Free Energies -467.201798 Eh

Spin

S^2

S**2 before annihilation = 0.5576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1282 -0.4657 -0.1142 0.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5362 -75.6271 -73.8184 -0.9805 1.2323 0.9418

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