GENERAL INFO

Title: Aldicarb_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388846
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O2S
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: -933.507754561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9547 -1.7258 -3.7929 4.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3769 -74.8983 -84.1923 0.0703 -16.7701 0.8760

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Energies

Energy Value Units
SCF Done: -933.507754561 Eh
Zero-point correction 0.211868 Eh
Thermal correction to Energy 0.227163 Eh
Thermal correction to Enthalpy 0.228108 Eh
Thermal correction to Gibbs Free Energy 0.168486 Eh
Sum of electronic and zero-point Energies -933.295886 Eh
Sum of electronic and thermal Energies -933.280591 Eh
Sum of electronic and thermal Enthalpies -933.279647 Eh
Sum of electronic and thermal Free Energies -933.339268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9547 -1.7258 -3.7929 4.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3769 -74.8983 -84.1923 0.0703 -16.7701 0.8760

JOB |

Energies

Energy Value Units
SCF Done: -933.507754561 Eh

Energy Value Units
HF -933.5077546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9547 -1.7258 -3.7929 4.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3769 -74.8983 -84.1923 0.0703 -16.7701 0.8760

JOB |

Energies

Energy Value Units
SCF Done: -933.507754561 Eh

Energy Value Units
HF -933.5077546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9547 -1.7258 -3.7929 4.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3769 -74.8983 -84.1923 0.0703 -16.7701 0.8760

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -933.549383075 Eh

Energy Value Units
HF -933.5493831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8930 -1.7308 -3.8133 4.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4758 -74.7364 -83.8446 -0.0279 -16.7625 0.9342

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