GENERAL INFO

Title: Spirotetramat_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347131
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H27NO5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1247.83430672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2272 8.1925 1.8395 8.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1729 -169.8174 -160.3028 -6.1727 8.9747 1.3111

JOB |

Energies

Energy Value Units
SCF Done: -1247.83430672 Eh
Zero-point correction 0.451158 Eh
Thermal correction to Energy 0.478300 Eh
Thermal correction to Enthalpy 0.479244 Eh
Thermal correction to Gibbs Free Energy 0.391781 Eh
Sum of electronic and zero-point Energies -1247.383149 Eh
Sum of electronic and thermal Energies -1247.356007 Eh
Sum of electronic and thermal Enthalpies -1247.355062 Eh
Sum of electronic and thermal Free Energies -1247.442526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2272 8.1925 1.8395 8.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1729 -169.8174 -160.3028 -6.1727 8.9747 1.3111

JOB |

Energies

Energy Value Units
SCF Done: -1247.83430672 Eh

Energy Value Units
HF -1247.8343067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2272 8.1925 1.8395 8.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1729 -169.8174 -160.3028 -6.1727 8.9747 1.3111

JOB |

Energies

Energy Value Units
SCF Done: -1247.83430672 Eh

Energy Value Units
HF -1247.8343067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2272 8.1925 1.8395 8.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1729 -169.8174 -160.3028 -6.1727 8.9747 1.3111

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1247.91809729 Eh

Energy Value Units
HF -1247.9180973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3396 8.1096 1.8564 8.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7945 -169.3937 -160.0846 -6.3362 8.3072 1.4509

Report data Creative Commons License
This HTML file Creative Commons License