GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/Product-Opt J-product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499584
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C8H13
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - 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: -312.282151646 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3223 0.9533 -0.0237 1.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5950 -53.1466 -50.2371 -1.7075 0.1116 0.1503

JOB |

Energies

Energy Value Units
SCF Done: -312.282151646 Eh
Zero-point correction 0.191929 Eh
Thermal correction to Energy 0.199095 Eh
Thermal correction to Enthalpy 0.200039 Eh
Thermal correction to Gibbs Free Energy 0.160644 Eh
Sum of electronic and zero-point Energies -312.090223 Eh
Sum of electronic and thermal Energies -312.083056 Eh
Sum of electronic and thermal Enthalpies -312.082112 Eh
Sum of electronic and thermal Free Energies -312.121508 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3223 0.9533 -0.0237 1.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5950 -53.1466 -50.2371 -1.7075 0.1116 0.1503

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