GENERAL INFO

Title: Phoxim_CONF83_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387984
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

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Energies

Energy Value Units
SCF Done: -1541.34811834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4429 3.3024 -0.4997 4.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4401 -120.5694 -137.3033 8.0980 4.6078 -9.1721

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Energies

Energy Value Units
SCF Done: -1541.34811834 Eh
Zero-point correction 0.259502 Eh
Thermal correction to Energy 0.280029 Eh
Thermal correction to Enthalpy 0.280973 Eh
Thermal correction to Gibbs Free Energy 0.206501 Eh
Sum of electronic and zero-point Energies -1541.088616 Eh
Sum of electronic and thermal Energies -1541.068089 Eh
Sum of electronic and thermal Enthalpies -1541.067145 Eh
Sum of electronic and thermal Free Energies -1541.141617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4429 3.3024 -0.4997 4.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4401 -120.5694 -137.3033 8.0980 4.6078 -9.1721

JOB |

Energies

Energy Value Units
SCF Done: -1541.34811834 Eh

Energy Value Units
HF -1541.3481183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4429 3.3024 -0.4997 4.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4401 -120.5694 -137.3033 8.0980 4.6078 -9.1721

JOB |

Energies

Energy Value Units
SCF Done: -1541.34811834 Eh

Energy Value Units
HF -1541.3481183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4429 3.3024 -0.4997 4.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4401 -120.5694 -137.3033 8.0980 4.6078 -9.1721

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1541.44119423 Eh

Energy Value Units
HF -1541.4411942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3793 3.2762 -0.7410 4.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4320 -120.7984 -136.2155 8.1587 5.2863 -9.1468

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