GENERAL INFO

Title: Carbaryl_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388731
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11NO2
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: -669.349871250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8870 -1.2395 -3.0639 3.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6660 -75.2394 -99.4107 5.7515 6.3425 -1.6080

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Energies

Energy Value Units
SCF Done: -669.349871250 Eh
Zero-point correction 0.205800 Eh
Thermal correction to Energy 0.218605 Eh
Thermal correction to Enthalpy 0.219549 Eh
Thermal correction to Gibbs Free Energy 0.165333 Eh
Sum of electronic and zero-point Energies -669.144071 Eh
Sum of electronic and thermal Energies -669.131267 Eh
Sum of electronic and thermal Enthalpies -669.130322 Eh
Sum of electronic and thermal Free Energies -669.184538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8870 -1.2395 -3.0639 3.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6660 -75.2394 -99.4107 5.7515 6.3425 -1.6080

JOB |

Energies

Energy Value Units
SCF Done: -669.349871250 Eh

Energy Value Units
HF -669.3498712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8870 -1.2395 -3.0639 3.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6660 -75.2394 -99.4107 5.7515 6.3425 -1.6080

JOB |

Energies

Energy Value Units
SCF Done: -669.349871250 Eh

Energy Value Units
HF -669.3498712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8870 -1.2395 -3.0639 3.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6660 -75.2394 -99.4107 5.7515 6.3425 -1.6080

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -669.397027818 Eh

Energy Value Units
HF -669.3970278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9188 -1.2397 -3.0897 3.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0659 -75.4236 -98.9734 5.6119 6.3537 -1.6131

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