GENERAL INFO

Title: /KOtBu_CH_abs_pathway/9-ant 9-ant_rad_CHabs_KOtBu4_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486157
Program: Gaussian 16 ES64L-G16RevC.01
Author: Murphy, John: Tuttle, Tell: Robertson, Craig: Nelson, David: Clark, Kenneth: Tyerman, Seb: Stewart, Alexander: Evans, Laura: Kennedy, Alan: Kolodziejczak, Krystian
Formula: C30H45O4K4
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -3870.86729038 Eh

Spin

S^2

S**2 before annihilation = 0.7687

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2827 1.1172 -0.3974 1.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.1092 -263.0400 -254.8395 -8.3082 -2.3126 2.5460

JOB |

Energies

Energy Value Units
SCF Done: -3870.86729038 Eh
Zero-point correction 0.677032 Eh
Thermal correction to Energy 0.758768 Eh
Thermal correction to Enthalpy 0.760044 Eh
Thermal correction to Gibbs Free Energy 0.528835 Eh
Sum of electronic and zero-point Energies -3870.190258 Eh
Sum of electronic and thermal Energies -3870.108523 Eh
Sum of electronic and thermal Enthalpies -3870.107246 Eh
Sum of electronic and thermal Free Energies -3870.338456 Eh

Spin

S^2

S**2 before annihilation = 0.7687

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2827 1.1172 -0.3974 1.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.1092 -263.0399 -254.8394 -8.3082 -2.3126 2.5459

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