GENERAL INFO

Title: anilofos_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369663
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H19ClNO3PS2
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: -2385.65516450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5429 1.0356 -0.2541 6.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7767 -155.2380 -150.1750 -2.5964 -8.7825 -10.8349

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Energies

Energy Value Units
SCF Done: -2385.65516450 Eh
Zero-point correction 0.310683 Eh
Thermal correction to Energy 0.335015 Eh
Thermal correction to Enthalpy 0.335959 Eh
Thermal correction to Gibbs Free Energy 0.254033 Eh
Sum of electronic and zero-point Energies -2385.344482 Eh
Sum of electronic and thermal Energies -2385.320150 Eh
Sum of electronic and thermal Enthalpies -2385.319205 Eh
Sum of electronic and thermal Free Energies -2385.401132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5429 1.0356 -0.2541 6.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7767 -155.2380 -150.1750 -2.5964 -8.7825 -10.8349

JOB |

Energies

Energy Value Units
SCF Done: -2385.65516450 Eh

Energy Value Units
HF -2385.6551645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5429 1.0356 -0.2541 6.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7767 -155.2380 -150.1750 -2.5964 -8.7825 -10.8349

JOB |

Energies

Energy Value Units
SCF Done: -2385.65516450 Eh

Energy Value Units
HF -2385.6551645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5429 1.0356 -0.2541 6.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7767 -155.2380 -150.1750 -2.5964 -8.7825 -10.8349

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2385.75391691 Eh

Energy Value Units
HF -2385.7539169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6292 1.1192 -0.3220 6.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2170 -155.0260 -149.3489 -2.5005 -8.3803 -10.5539

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