GENERAL INFO

Title: Tebupirimfos_CONF451_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387845
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H23N2O3PS
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: -1584.39223281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1121 2.5190 -5.3584 6.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2034 -128.5499 -145.1466 0.5634 -16.1097 4.2924

JOB |

Energies

Energy Value Units
SCF Done: -1584.39223281 Eh
Zero-point correction 0.355274 Eh
Thermal correction to Energy 0.378624 Eh
Thermal correction to Enthalpy 0.379568 Eh
Thermal correction to Gibbs Free Energy 0.299789 Eh
Sum of electronic and zero-point Energies -1584.036959 Eh
Sum of electronic and thermal Energies -1584.013609 Eh
Sum of electronic and thermal Enthalpies -1584.012665 Eh
Sum of electronic and thermal Free Energies -1584.092444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1121 2.5190 -5.3584 6.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2034 -128.5499 -145.1466 0.5634 -16.1097 4.2923

JOB |

Energies

Energy Value Units
SCF Done: -1584.39223281 Eh

Energy Value Units
HF -1584.3922328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1121 2.5190 -5.3584 6.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2034 -128.5499 -145.1466 0.5634 -16.1097 4.2924

JOB |

Energies

Energy Value Units
SCF Done: -1584.39223281 Eh

Energy Value Units
HF -1584.3922328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1121 2.5190 -5.3584 6.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2034 -128.5499 -145.1466 0.5634 -16.1097 4.2924

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.48763771 Eh

Energy Value Units
HF -1584.4876377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2267 2.3254 -5.3579 5.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4291 -127.9635 -144.6669 0.2090 -15.9342 4.1108

Report data Creative Commons License
This HTML file Creative Commons License