GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO2-complete/Opt ABO_I-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499388
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H18
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: -505.464280430 Eh
Zero-point correction 0.274801 Eh
Thermal correction to Energy 0.286125 Eh
Thermal correction to Enthalpy 0.287069 Eh
Thermal correction to Gibbs Free Energy 0.236842 Eh
Sum of electronic and zero-point Energies -505.189480 Eh
Sum of electronic and thermal Energies -505.178155 Eh
Sum of electronic and thermal Enthalpies -505.177211 Eh
Sum of electronic and thermal Free Energies -505.227438 Eh

Spin

S^2

S**2 before annihilation = 0.2394

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1898 -0.2728 -0.1898 0.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7356 -80.8734 -77.2619 -2.7782 0.3744 0.2027

JOB |

Energies

Energy Value Units
SCF Done: -505.464280430 Eh
Zero-point correction 0.274801 Eh
Thermal correction to Energy 0.286125 Eh
Thermal correction to Enthalpy 0.287069 Eh
Thermal correction to Gibbs Free Energy 0.236842 Eh
Sum of electronic and zero-point Energies -505.189480 Eh
Sum of electronic and thermal Energies -505.178155 Eh
Sum of electronic and thermal Enthalpies -505.177211 Eh
Sum of electronic and thermal Free Energies -505.227438 Eh

Spin

S^2

S**2 before annihilation = 0.2394

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1898 -0.2728 -0.1898 0.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7356 -80.8734 -77.2619 -2.7782 0.3744 0.2027

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