GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO-complete/Opt G-TS-ABO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499480
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H20
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: -506.695725430 Eh
Zero-point correction 0.297476 Eh
Thermal correction to Energy 0.309336 Eh
Thermal correction to Enthalpy 0.310280 Eh
Thermal correction to Gibbs Free Energy 0.259580 Eh
Sum of electronic and zero-point Energies -506.398250 Eh
Sum of electronic and thermal Energies -506.386390 Eh
Sum of electronic and thermal Enthalpies -506.385445 Eh
Sum of electronic and thermal Free Energies -506.436145 Eh

Spin

S^2

S**2 before annihilation = 0.7448

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1132 -0.3486 0.0880 0.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3358 -81.9611 -80.9852 -0.2737 0.3789 0.6174

JOB |

Energies

Energy Value Units
SCF Done: -506.695725430 Eh
Zero-point correction 0.297476 Eh
Thermal correction to Energy 0.309336 Eh
Thermal correction to Enthalpy 0.310280 Eh
Thermal correction to Gibbs Free Energy 0.259580 Eh
Sum of electronic and zero-point Energies -506.398250 Eh
Sum of electronic and thermal Energies -506.386390 Eh
Sum of electronic and thermal Enthalpies -506.385445 Eh
Sum of electronic and thermal Free Energies -506.436145 Eh

Spin

S^2

S**2 before annihilation = 0.7448

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1132 -0.3486 0.0880 0.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3358 -81.9611 -80.9852 -0.2737 0.3789 0.6174

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