GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-Opt B-TS-fo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499513
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 TS
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -157.525700474 Eh

Spin

S^2

S**2 before annihilation = 0.7809

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3422 0.0154 -0.0000 0.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3867 -27.5494 -25.6478 0.1700 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -157.525700474 Eh
Zero-point correction 0.114060 Eh
Thermal correction to Energy 0.119917 Eh
Thermal correction to Enthalpy 0.120861 Eh
Thermal correction to Gibbs Free Energy 0.085438 Eh
Sum of electronic and zero-point Energies -157.411640 Eh
Sum of electronic and thermal Energies -157.405783 Eh
Sum of electronic and thermal Enthalpies -157.404839 Eh
Sum of electronic and thermal Free Energies -157.440263 Eh

Spin

S^2

S**2 before annihilation = 0.7809

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3422 0.0154 -0.0000 0.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3867 -27.5494 -25.6478 0.1700 0.0000 0.0000

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