GENERAL INFO

Title: Tebupirimfos_CONF430_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387846
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: -1584.39242925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2069 3.2829 -4.9225 6.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3463 -131.9276 -143.2472 6.0347 -13.6574 8.0053

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Energies

Energy Value Units
SCF Done: -1584.39242925 Eh
Zero-point correction 0.355270 Eh
Thermal correction to Energy 0.378640 Eh
Thermal correction to Enthalpy 0.379585 Eh
Thermal correction to Gibbs Free Energy 0.299452 Eh
Sum of electronic and zero-point Energies -1584.037159 Eh
Sum of electronic and thermal Energies -1584.013789 Eh
Sum of electronic and thermal Enthalpies -1584.012845 Eh
Sum of electronic and thermal Free Energies -1584.092978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2069 3.2829 -4.9225 6.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3463 -131.9276 -143.2472 6.0347 -13.6574 8.0053

JOB |

Energies

Energy Value Units
SCF Done: -1584.39242925 Eh

Energy Value Units
HF -1584.3924292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2069 3.2829 -4.9225 6.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3463 -131.9276 -143.2472 6.0347 -13.6574 8.0053

JOB |

Energies

Energy Value Units
SCF Done: -1584.39242925 Eh

Energy Value Units
HF -1584.3924292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2069 3.2829 -4.9225 6.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3463 -131.9276 -143.2472 6.0347 -13.6574 8.0053

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.48791797 Eh

Energy Value Units
HF -1584.487918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2522 3.0942 -4.9523 6.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8903 -131.2437 -142.7605 5.5143 -13.5094 7.8705

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