GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/Product-Opt I-product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499583
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C7H11
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: -272.987845980 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8760 0.7440 -0.0000 1.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6666 -45.2954 -43.4933 -2.1574 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -272.987845980 Eh
Zero-point correction 0.162761 Eh
Thermal correction to Energy 0.168920 Eh
Thermal correction to Enthalpy 0.169865 Eh
Thermal correction to Gibbs Free Energy 0.132749 Eh
Sum of electronic and zero-point Energies -272.825085 Eh
Sum of electronic and thermal Energies -272.818926 Eh
Sum of electronic and thermal Enthalpies -272.817981 Eh
Sum of electronic and thermal Free Energies -272.855097 Eh

Spin

S^2

S**2 before annihilation = 0.7534

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8760 0.7440 -0.0000 1.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6666 -45.2954 -43.4933 -2.1574 0.0003 0.0002

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