GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO2-complete/Opt ABO_D-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499383
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C11H16
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: -428.112225636 Eh
Zero-point correction 0.238724 Eh
Thermal correction to Energy 0.248308 Eh
Thermal correction to Enthalpy 0.249252 Eh
Thermal correction to Gibbs Free Energy 0.203843 Eh
Sum of electronic and zero-point Energies -427.873501 Eh
Sum of electronic and thermal Energies -427.863918 Eh
Sum of electronic and thermal Enthalpies -427.862974 Eh
Sum of electronic and thermal Free Energies -427.908383 Eh

Spin

S^2

S**2 before annihilation = 0.4799

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6471 -0.8656 -0.5644 1.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3507 -70.3921 -67.5092 0.4368 0.2841 -0.2238

JOB |

Energies

Energy Value Units
SCF Done: -428.112225636 Eh
Zero-point correction 0.238724 Eh
Thermal correction to Energy 0.248308 Eh
Thermal correction to Enthalpy 0.249252 Eh
Thermal correction to Gibbs Free Energy 0.203843 Eh
Sum of electronic and zero-point Energies -427.873501 Eh
Sum of electronic and thermal Energies -427.863918 Eh
Sum of electronic and thermal Enthalpies -427.862974 Eh
Sum of electronic and thermal Free Energies -427.908383 Eh

Spin

S^2

S**2 before annihilation = 0.4799

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6471 -0.8656 -0.5644 1.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3507 -70.3922 -67.5092 0.4368 0.2841 -0.2238

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