GENERAL INFO

Title: Pirimicarb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387973
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

JOB |

Energies

Energy Value Units
SCF Done: -799.773202791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1530 0.1296 3.3066 3.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5671 -89.3011 -107.6503 2.2107 5.7380 0.8317

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Energies

Energy Value Units
SCF Done: -799.773202791 Eh
Zero-point correction 0.290384 Eh
Thermal correction to Energy 0.309899 Eh
Thermal correction to Enthalpy 0.310843 Eh
Thermal correction to Gibbs Free Energy 0.240948 Eh
Sum of electronic and zero-point Energies -799.482819 Eh
Sum of electronic and thermal Energies -799.463304 Eh
Sum of electronic and thermal Enthalpies -799.462360 Eh
Sum of electronic and thermal Free Energies -799.532255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1530 0.1296 3.3066 3.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5671 -89.3011 -107.6503 2.2107 5.7380 0.8317

JOB |

Energies

Energy Value Units
SCF Done: -799.773202791 Eh

Energy Value Units
HF -799.7732028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1530 0.1296 3.3066 3.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5671 -89.3011 -107.6503 2.2107 5.7380 0.8317

JOB |

Energies

Energy Value Units
SCF Done: -799.773202791 Eh

Energy Value Units
HF -799.7732028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1530 0.1296 3.3066 3.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5671 -89.3011 -107.6503 2.2107 5.7380 0.8317

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -799.828840909 Eh

Energy Value Units
HF -799.8288409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0959 0.0594 3.3008 3.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9952 -89.4174 -107.2963 2.0576 5.8254 0.8219

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