GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/Product-Opt B-product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499576
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C4H9
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: -157.622120782 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 0.2900 0.0016 0.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7288 -27.8866 -27.0746 0.1860 -0.3927 0.4506

JOB |

Energies

Energy Value Units
SCF Done: -157.622120782 Eh
Zero-point correction 0.117374 Eh
Thermal correction to Energy 0.123375 Eh
Thermal correction to Enthalpy 0.124320 Eh
Thermal correction to Gibbs Free Energy 0.088568 Eh
Sum of electronic and zero-point Energies -157.504746 Eh
Sum of electronic and thermal Energies -157.498745 Eh
Sum of electronic and thermal Enthalpies -157.497801 Eh
Sum of electronic and thermal Free Energies -157.533553 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 0.2900 0.0016 0.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7288 -27.8866 -27.0746 0.1860 -0.3927 0.4506

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