GENERAL INFO

Title: Aldicarb_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388845
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: -933.510059398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7644 2.3484 5.6145 7.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2830 -74.7310 -83.3808 -12.5976 -13.6077 -1.8916

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Energies

Energy Value Units
SCF Done: -933.510059398 Eh
Zero-point correction 0.212226 Eh
Thermal correction to Energy 0.227274 Eh
Thermal correction to Enthalpy 0.228218 Eh
Thermal correction to Gibbs Free Energy 0.169267 Eh
Sum of electronic and zero-point Energies -933.297833 Eh
Sum of electronic and thermal Energies -933.282785 Eh
Sum of electronic and thermal Enthalpies -933.281841 Eh
Sum of electronic and thermal Free Energies -933.340793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7644 2.3484 5.6145 7.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2830 -74.7310 -83.3808 -12.5976 -13.6077 -1.8916

JOB |

Energies

Energy Value Units
SCF Done: -933.510059398 Eh

Energy Value Units
HF -933.5100594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7644 2.3484 5.6145 7.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2829 -74.7310 -83.3808 -12.5976 -13.6077 -1.8916

JOB |

Energies

Energy Value Units
SCF Done: -933.510059398 Eh

Energy Value Units
HF -933.5100594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7644 2.3484 5.6145 7.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2829 -74.7310 -83.3808 -12.5976 -13.6077 -1.8916

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -933.551900923 Eh

Energy Value Units
HF -933.5519009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7843 2.2906 5.5023 7.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1217 -74.5055 -83.0259 -12.3728 -13.3630 -1.7666

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