GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/Product-Opt H-product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499582
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C6H9
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: -233.669153560 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5475 -0.0003 0.0000 1.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2873 -36.8440 -36.8447 -0.0008 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -233.669153560 Eh
Zero-point correction 0.132804 Eh
Thermal correction to Energy 0.138253 Eh
Thermal correction to Enthalpy 0.139197 Eh
Thermal correction to Gibbs Free Energy 0.103797 Eh
Sum of electronic and zero-point Energies -233.536349 Eh
Sum of electronic and thermal Energies -233.530901 Eh
Sum of electronic and thermal Enthalpies -233.529957 Eh
Sum of electronic and thermal Free Energies -233.565357 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5475 -0.0003 0.0000 1.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2873 -36.8440 -36.8447 -0.0008 0.0003 0.0001

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