GENERAL INFO

Title: Trimethacarb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387734
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2
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: -633.654694623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5358 -0.2429 -2.6013 2.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6874 -77.2890 -90.7233 1.1527 9.6158 -0.5046

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Energies

Energy Value Units
SCF Done: -633.654694623 Eh
Zero-point correction 0.241121 Eh
Thermal correction to Energy 0.256424 Eh
Thermal correction to Enthalpy 0.257368 Eh
Thermal correction to Gibbs Free Energy 0.197452 Eh
Sum of electronic and zero-point Energies -633.413574 Eh
Sum of electronic and thermal Energies -633.398271 Eh
Sum of electronic and thermal Enthalpies -633.397327 Eh
Sum of electronic and thermal Free Energies -633.457242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5358 -0.2429 -2.6013 2.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6874 -77.2890 -90.7233 1.1527 9.6158 -0.5046

JOB |

Energies

Energy Value Units
SCF Done: -633.654694623 Eh

Energy Value Units
HF -633.6546946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5358 -0.2429 -2.6013 2.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6874 -77.2890 -90.7233 1.1527 9.6158 -0.5046

JOB |

Energies

Energy Value Units
SCF Done: -633.654694623 Eh

Energy Value Units
HF -633.6546946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5358 -0.2429 -2.6013 2.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6874 -77.2890 -90.7233 1.1527 9.6158 -0.5046

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -633.698222161 Eh

Energy Value Units
HF -633.6982222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5641 -0.2550 -2.6747 2.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2748 -77.3964 -90.2671 1.1446 9.7218 -0.4832

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