GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/Product-Opt L-product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499586
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H15
Calculation type: Geometry optimization Minimum
Method(s): uwb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -351.593457493 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7403 -0.0002 -0.0000 0.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9659 -56.8023 -56.8023 -0.0001 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -351.593457493 Eh
Zero-point correction 0.222068 Eh
Thermal correction to Energy 0.230231 Eh
Thermal correction to Enthalpy 0.231175 Eh
Thermal correction to Gibbs Free Energy 0.188668 Eh
Sum of electronic and zero-point Energies -351.371389 Eh
Sum of electronic and thermal Energies -351.363226 Eh
Sum of electronic and thermal Enthalpies -351.362282 Eh
Sum of electronic and thermal Free Energies -351.404789 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7403 -0.0002 -0.0000 0.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9659 -56.8023 -56.8023 -0.0001 -0.0001 -0.0001

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