GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO2-complete/Opt ABO_A-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499380
Program: Gaussian 16 ES64L-G16RevA.03
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: -352.020463570 Eh
Zero-point correction 0.225694 Eh
Thermal correction to Energy 0.235278 Eh
Thermal correction to Enthalpy 0.236223 Eh
Thermal correction to Gibbs Free Energy 0.191479 Eh
Sum of electronic and zero-point Energies -351.794769 Eh
Sum of electronic and thermal Energies -351.785185 Eh
Sum of electronic and thermal Enthalpies -351.784241 Eh
Sum of electronic and thermal Free Energies -351.828985 Eh

Spin

S^2

S**2 before annihilation = 0.8554

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3032 0.5725 -0.4396 0.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9936 -59.5402 -57.4854 0.0918 -0.8875 0.7656

JOB |

Energies

Energy Value Units
SCF Done: -352.020463570 Eh
Zero-point correction 0.225694 Eh
Thermal correction to Energy 0.235278 Eh
Thermal correction to Enthalpy 0.236223 Eh
Thermal correction to Gibbs Free Energy 0.191479 Eh
Sum of electronic and zero-point Energies -351.794769 Eh
Sum of electronic and thermal Energies -351.785185 Eh
Sum of electronic and thermal Enthalpies -351.784241 Eh
Sum of electronic and thermal Free Energies -351.828985 Eh

Spin

S^2

S**2 before annihilation = 0.8554

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3032 0.5725 -0.4396 0.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9936 -59.5402 -57.4854 0.0918 -0.8875 0.7656

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