GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set CH3-radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499574
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: CH3
Calculation type: Geometry optimization Minimum
Method(s): uwb97xd - 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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -39.7924989836 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.6568 0.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4156 -7.4156 -8.2180 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -39.7924989836 Eh
Zero-point correction 0.029624 Eh
Thermal correction to Energy 0.032718 Eh
Thermal correction to Enthalpy 0.033662 Eh
Thermal correction to Gibbs Free Energy 0.010825 Eh
Sum of electronic and zero-point Energies -39.762875 Eh
Sum of electronic and thermal Energies -39.759781 Eh
Sum of electronic and thermal Enthalpies -39.758837 Eh
Sum of electronic and thermal Free Energies -39.781674 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

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