GENERAL INFO

Title: /KOtBu_CH_abs_pathway/9-ant 9-ant_rad_CHabs_KOtBu4_product_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486159
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 Minimum
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: -3870.90297588 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1353 0.1582 -0.0581 0.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2505 -273.7021 -254.9280 -5.0853 0.8721 5.6313

JOB |

Energies

Energy Value Units
SCF Done: -3870.90297588 Eh
Zero-point correction 0.680711 Eh
Thermal correction to Energy 0.763887 Eh
Thermal correction to Enthalpy 0.765163 Eh
Thermal correction to Gibbs Free Energy 0.532394 Eh
Sum of electronic and zero-point Energies -3870.222265 Eh
Sum of electronic and thermal Energies -3870.139089 Eh
Sum of electronic and thermal Enthalpies -3870.137813 Eh
Sum of electronic and thermal Free Energies -3870.370581 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1353 0.1582 -0.0581 0.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2505 -273.7021 -254.9280 -5.0853 0.8721 5.6313

Report data Creative Commons License
This HTML file Creative Commons License