GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/Product-Opt C-product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499577
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C5H11
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: -196.897438070 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2143 0.1949 0.0991 0.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9337 -33.9696 -34.4555 -0.3143 -0.1042 -0.3984

JOB |

Energies

Energy Value Units
SCF Done: -196.897438070 Eh
Zero-point correction 0.145742 Eh
Thermal correction to Energy 0.153236 Eh
Thermal correction to Enthalpy 0.154180 Eh
Thermal correction to Gibbs Free Energy 0.114184 Eh
Sum of electronic and zero-point Energies -196.751696 Eh
Sum of electronic and thermal Energies -196.744202 Eh
Sum of electronic and thermal Enthalpies -196.743258 Eh
Sum of electronic and thermal Free Energies -196.783254 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2143 0.1949 0.0991 0.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9337 -33.9696 -34.4555 -0.3143 -0.1042 -0.3984

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