GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO-complete/Opt C-TS-cyclobutane-ABO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499476
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C11H18
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: -429.363709788 Eh
Zero-point correction 0.261621 Eh
Thermal correction to Energy 0.272222 Eh
Thermal correction to Enthalpy 0.273166 Eh
Thermal correction to Gibbs Free Energy 0.225528 Eh
Sum of electronic and zero-point Energies -429.102089 Eh
Sum of electronic and thermal Energies -429.091488 Eh
Sum of electronic and thermal Enthalpies -429.090544 Eh
Sum of electronic and thermal Free Energies -429.138181 Eh

Spin

S^2

S**2 before annihilation = 0.7783

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2663 0.3665 -0.0725 0.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1808 -70.0390 -69.7456 0.1690 0.2491 0.0842

JOB |

Energies

Energy Value Units
SCF Done: -429.363709788 Eh
Zero-point correction 0.261621 Eh
Thermal correction to Energy 0.272222 Eh
Thermal correction to Enthalpy 0.273166 Eh
Thermal correction to Gibbs Free Energy 0.225528 Eh
Sum of electronic and zero-point Energies -429.102089 Eh
Sum of electronic and thermal Energies -429.091488 Eh
Sum of electronic and thermal Enthalpies -429.090544 Eh
Sum of electronic and thermal Free Energies -429.138181 Eh

Spin

S^2

S**2 before annihilation = 0.7783

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2663 0.3665 -0.0725 0.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1808 -70.0390 -69.7456 0.1690 0.2491 0.0842

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