GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO-complete/Opt D-TS-BCB-ABO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499477
Program: Gaussian 16 ES64L-G16RevC.02
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: -428.153615508 Eh
Zero-point correction 0.239249 Eh
Thermal correction to Energy 0.248981 Eh
Thermal correction to Enthalpy 0.249925 Eh
Thermal correction to Gibbs Free Energy 0.204215 Eh
Sum of electronic and zero-point Energies -427.914367 Eh
Sum of electronic and thermal Energies -427.904635 Eh
Sum of electronic and thermal Enthalpies -427.903690 Eh
Sum of electronic and thermal Free Energies -427.949400 Eh

Spin

S^2

S**2 before annihilation = 0.1225

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4126 1.1316 -1.4235 2.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3046 -68.9457 -68.5984 1.7172 -2.6892 1.9116

JOB |

Energies

Energy Value Units
SCF Done: -428.153615508 Eh
Zero-point correction 0.239249 Eh
Thermal correction to Energy 0.248981 Eh
Thermal correction to Enthalpy 0.249925 Eh
Thermal correction to Gibbs Free Energy 0.204215 Eh
Sum of electronic and zero-point Energies -427.914367 Eh
Sum of electronic and thermal Energies -427.904635 Eh
Sum of electronic and thermal Enthalpies -427.903690 Eh
Sum of electronic and thermal Free Energies -427.949400 Eh

Spin

S^2

S**2 before annihilation = 0.1225

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4126 1.1316 -1.4235 2.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3046 -68.9457 -68.5984 1.7172 -2.6892 1.9116

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