GENERAL INFO

Title: Phenothrin_RS_CONF72_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452847
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H26O3
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: -1118.12609161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1718 -2.3118 -1.0372 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7671 -145.5990 -150.5954 14.7907 5.3941 -3.9999

JOB |

Energies

Energy Value Units
SCF Done: -1118.12609161 Eh
Zero-point correction 0.433239 Eh
Thermal correction to Energy 0.458779 Eh
Thermal correction to Enthalpy 0.459723 Eh
Thermal correction to Gibbs Free Energy 0.375673 Eh
Sum of electronic and zero-point Energies -1117.692852 Eh
Sum of electronic and thermal Energies -1117.667313 Eh
Sum of electronic and thermal Enthalpies -1117.666368 Eh
Sum of electronic and thermal Free Energies -1117.750419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1718 -2.3118 -1.0372 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7671 -145.5991 -150.5954 14.7907 5.3941 -3.9999

JOB |

Energies

Energy Value Units
SCF Done: -1118.12609161 Eh

Energy Value Units
HF -1118.1260916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1718 -2.3118 -1.0372 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7671 -145.5990 -150.5954 14.7907 5.3941 -3.9999

JOB |

Energies

Energy Value Units
SCF Done: -1118.12609161 Eh

Energy Value Units
HF -1118.1260916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1718 -2.3118 -1.0372 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7671 -145.5990 -150.5954 14.7907 5.3941 -3.9999

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1118.20284646 Eh

Energy Value Units
HF -1118.2028465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2834 -2.3291 -1.0087 2.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0667 -146.0924 -150.4406 14.8145 5.4223 -3.9421

Report data Creative Commons License
This HTML file Creative Commons License