GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO-complete/Opt A-TS-ethane-ABO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499474
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H16
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: -352.030273867 Eh
Zero-point correction 0.224252 Eh
Thermal correction to Energy 0.234021 Eh
Thermal correction to Enthalpy 0.234965 Eh
Thermal correction to Gibbs Free Energy 0.190034 Eh
Sum of electronic and zero-point Energies -351.806022 Eh
Sum of electronic and thermal Energies -351.796253 Eh
Sum of electronic and thermal Enthalpies -351.795309 Eh
Sum of electronic and thermal Free Energies -351.840240 Eh

Spin

S^2

S**2 before annihilation = 0.8709

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4416 0.3512 0.0160 0.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1411 -58.9832 -57.3340 -0.2538 0.0178 0.0867

JOB |

Energies

Energy Value Units
SCF Done: -352.030273867 Eh
Zero-point correction 0.224252 Eh
Thermal correction to Energy 0.234021 Eh
Thermal correction to Enthalpy 0.234965 Eh
Thermal correction to Gibbs Free Energy 0.190034 Eh
Sum of electronic and zero-point Energies -351.806022 Eh
Sum of electronic and thermal Energies -351.796253 Eh
Sum of electronic and thermal Enthalpies -351.795309 Eh
Sum of electronic and thermal Free Energies -351.840240 Eh

Spin

S^2

S**2 before annihilation = 0.8709

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4416 0.3512 0.0160 0.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1411 -58.9832 -57.3340 -0.2538 0.0178 0.0867

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