GENERAL INFO

Title: Pirimicarb_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387972
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: -799.773409977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3270 -0.1291 -2.4468 3.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5253 -88.9356 -107.5228 -1.1482 7.1597 -1.8112

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Energies

Energy Value Units
SCF Done: -799.773409977 Eh
Zero-point correction 0.290412 Eh
Thermal correction to Energy 0.309875 Eh
Thermal correction to Enthalpy 0.310820 Eh
Thermal correction to Gibbs Free Energy 0.241028 Eh
Sum of electronic and zero-point Energies -799.482998 Eh
Sum of electronic and thermal Energies -799.463535 Eh
Sum of electronic and thermal Enthalpies -799.462590 Eh
Sum of electronic and thermal Free Energies -799.532382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3270 -0.1291 -2.4468 3.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5253 -88.9356 -107.5228 -1.1482 7.1597 -1.8112

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Energies

Energy Value Units
SCF Done: -799.773409977 Eh

Energy Value Units
HF -799.77341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3270 -0.1291 -2.4468 3.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5253 -88.9356 -107.5228 -1.1482 7.1598 -1.8112

JOB |

Energies

Energy Value Units
SCF Done: -799.773409977 Eh

Energy Value Units
HF -799.77341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3270 -0.1291 -2.4468 3.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5253 -88.9356 -107.5228 -1.1482 7.1598 -1.8112

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -799.829087190 Eh

Energy Value Units
HF -799.8290872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2689 -0.1736 -2.4909 3.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8598 -89.1085 -107.1775 -1.1103 7.1149 -1.7141

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