GENERAL INFO

Title: Phoxim_CONF101_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387987
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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: -1541.34853047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3997 -1.8214 -5.8905 6.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9879 -128.0703 -133.0928 8.4774 -13.2862 2.8990

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Energies

Energy Value Units
SCF Done: -1541.34853047 Eh
Zero-point correction 0.259539 Eh
Thermal correction to Energy 0.280046 Eh
Thermal correction to Enthalpy 0.280990 Eh
Thermal correction to Gibbs Free Energy 0.206843 Eh
Sum of electronic and zero-point Energies -1541.088992 Eh
Sum of electronic and thermal Energies -1541.068485 Eh
Sum of electronic and thermal Enthalpies -1541.067541 Eh
Sum of electronic and thermal Free Energies -1541.141687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3997 -1.8214 -5.8905 6.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9879 -128.0703 -133.0928 8.4774 -13.2862 2.8990

JOB |

Energies

Energy Value Units
SCF Done: -1541.34853047 Eh

Energy Value Units
HF -1541.3485305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3997 -1.8214 -5.8905 6.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9879 -128.0703 -133.0928 8.4774 -13.2862 2.8990

JOB |

Energies

Energy Value Units
SCF Done: -1541.34853047 Eh

Energy Value Units
HF -1541.3485305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3997 -1.8214 -5.8905 6.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9879 -128.0703 -133.0928 8.4774 -13.2862 2.8990

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1541.44174417 Eh

Energy Value Units
HF -1541.4417442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3480 -1.7544 -5.8184 6.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8921 -128.0049 -132.2988 8.8754 -12.9089 3.0675

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