GENERAL INFO

Title: Pirimicarb_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387969
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H18N4O2
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: -799.773324793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3833 0.1544 -2.4813 3.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9955 -89.2971 -107.6157 -2.1872 7.2987 -1.5310

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Energies

Energy Value Units
SCF Done: -799.773324793 Eh
Zero-point correction 0.290472 Eh
Thermal correction to Energy 0.309914 Eh
Thermal correction to Enthalpy 0.310858 Eh
Thermal correction to Gibbs Free Energy 0.241265 Eh
Sum of electronic and zero-point Energies -799.482852 Eh
Sum of electronic and thermal Energies -799.463411 Eh
Sum of electronic and thermal Enthalpies -799.462467 Eh
Sum of electronic and thermal Free Energies -799.532059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3833 0.1544 -2.4813 3.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9955 -89.2971 -107.6157 -2.1872 7.2987 -1.5310

JOB |

Energies

Energy Value Units
SCF Done: -799.773324793 Eh

Energy Value Units
HF -799.7733248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3833 0.1544 -2.4813 3.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9955 -89.2971 -107.6157 -2.1872 7.2987 -1.5310

JOB |

Energies

Energy Value Units
SCF Done: -799.773324793 Eh

Energy Value Units
HF -799.7733248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3833 0.1544 -2.4813 3.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9955 -89.2971 -107.6157 -2.1872 7.2987 -1.5310

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -799.828960554 Eh

Energy Value Units
HF -799.8289606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3201 0.0862 -2.5222 3.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3767 -89.4219 -107.2705 -2.0374 7.2369 -1.4416

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