GENERAL INFO

Title: Tebupirimfos_CONF172_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387847
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: -1584.39161749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1157 3.9958 -0.9004 5.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5176 -134.8623 -145.3562 3.6800 -4.5301 5.1671

JOB |

Energies

Energy Value Units
SCF Done: -1584.39161749 Eh
Zero-point correction 0.355675 Eh
Thermal correction to Energy 0.378778 Eh
Thermal correction to Enthalpy 0.379722 Eh
Thermal correction to Gibbs Free Energy 0.301455 Eh
Sum of electronic and zero-point Energies -1584.035943 Eh
Sum of electronic and thermal Energies -1584.012839 Eh
Sum of electronic and thermal Enthalpies -1584.011895 Eh
Sum of electronic and thermal Free Energies -1584.090162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1157 3.9958 -0.9004 5.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5176 -134.8623 -145.3562 3.6800 -4.5302 5.1671

JOB |

Energies

Energy Value Units
SCF Done: -1584.39161749 Eh

Energy Value Units
HF -1584.3916175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1157 3.9958 -0.9004 5.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5176 -134.8623 -145.3562 3.6800 -4.5301 5.1671

JOB |

Energies

Energy Value Units
SCF Done: -1584.39161749 Eh

Energy Value Units
HF -1584.3916175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1157 3.9958 -0.9004 5.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5176 -134.8623 -145.3562 3.6800 -4.5301 5.1671

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.48696357 Eh

Energy Value Units
HF -1584.4869636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0617 3.8365 -1.1939 5.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9873 -134.1425 -144.4297 3.5370 -5.1160 5.3947

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