GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/Product-Opt E-product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499579
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C6H11
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: -234.974489741 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1335 -0.1012 -0.0759 0.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3942 -38.9525 -39.2835 0.2275 -0.1700 0.0969

JOB |

Energies

Energy Value Units
SCF Done: -234.974489741 Eh
Zero-point correction 0.154500 Eh
Thermal correction to Energy 0.161023 Eh
Thermal correction to Enthalpy 0.161967 Eh
Thermal correction to Gibbs Free Energy 0.124269 Eh
Sum of electronic and zero-point Energies -234.819990 Eh
Sum of electronic and thermal Energies -234.813467 Eh
Sum of electronic and thermal Enthalpies -234.812523 Eh
Sum of electronic and thermal Free Energies -234.850220 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1335 -0.1012 -0.0759 0.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3942 -38.9525 -39.2835 0.2275 -0.1700 0.0969

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