GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/Product-Opt D-product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499578
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C5H9
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: -195.663999889 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2650 0.0000 0.1173 0.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8693 -32.3593 -32.5178 -0.0000 0.1744 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -195.663999889 Eh
Zero-point correction 0.124114 Eh
Thermal correction to Energy 0.130009 Eh
Thermal correction to Enthalpy 0.130953 Eh
Thermal correction to Gibbs Free Energy 0.094638 Eh
Sum of electronic and zero-point Energies -195.539886 Eh
Sum of electronic and thermal Energies -195.533991 Eh
Sum of electronic and thermal Enthalpies -195.533047 Eh
Sum of electronic and thermal Free Energies -195.569362 Eh

Spin

S^2

S**2 before annihilation = 0.7553

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2650 0.0000 0.1173 0.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8693 -32.3593 -32.5178 -0.0000 0.1744 -0.0000

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