GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO2-complete/Opt ABO_J-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499389
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C14H20
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: -544.769146891 Eh
Zero-point correction 0.304956 Eh
Thermal correction to Energy 0.316994 Eh
Thermal correction to Enthalpy 0.317938 Eh
Thermal correction to Gibbs Free Energy 0.266404 Eh
Sum of electronic and zero-point Energies -544.464190 Eh
Sum of electronic and thermal Energies -544.452153 Eh
Sum of electronic and thermal Enthalpies -544.451208 Eh
Sum of electronic and thermal Free Energies -544.502743 Eh

Spin

S^2

S**2 before annihilation = 0.5085

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9859 -0.6732 0.6001 1.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6679 -86.8464 -87.3129 -2.9259 -2.0880 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -544.769146891 Eh
Zero-point correction 0.304956 Eh
Thermal correction to Energy 0.316994 Eh
Thermal correction to Enthalpy 0.317938 Eh
Thermal correction to Gibbs Free Energy 0.266404 Eh
Sum of electronic and zero-point Energies -544.464190 Eh
Sum of electronic and thermal Energies -544.452153 Eh
Sum of electronic and thermal Enthalpies -544.451208 Eh
Sum of electronic and thermal Free Energies -544.502743 Eh

Spin

S^2

S**2 before annihilation = 0.5085

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9859 -0.6732 0.6001 1.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6679 -86.8464 -87.3129 -2.9259 -2.0880 0.0179

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