GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO2-complete/Opt ABO_B-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499381
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H16
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: -390.095999234 Eh
Zero-point correction 0.233242 Eh
Thermal correction to Energy 0.242820 Eh
Thermal correction to Enthalpy 0.243765 Eh
Thermal correction to Gibbs Free Energy 0.198310 Eh
Sum of electronic and zero-point Energies -389.862758 Eh
Sum of electronic and thermal Energies -389.853179 Eh
Sum of electronic and thermal Enthalpies -389.852235 Eh
Sum of electronic and thermal Free Energies -389.897689 Eh

Spin

S^2

S**2 before annihilation = 0.6730

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1974 -0.6071 -0.4723 0.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0951 -65.2099 -61.6443 0.6044 0.9754 -0.5883

JOB |

Energies

Energy Value Units
SCF Done: -390.095999234 Eh
Zero-point correction 0.233242 Eh
Thermal correction to Energy 0.242820 Eh
Thermal correction to Enthalpy 0.243765 Eh
Thermal correction to Gibbs Free Energy 0.198310 Eh
Sum of electronic and zero-point Energies -389.862758 Eh
Sum of electronic and thermal Energies -389.853179 Eh
Sum of electronic and thermal Enthalpies -389.852235 Eh
Sum of electronic and thermal Free Energies -389.897689 Eh

Spin

S^2

S**2 before annihilation = 0.6730

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1974 -0.6071 -0.4723 0.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0951 -65.2099 -61.6443 0.6044 0.9754 -0.5883

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