GENERAL INFO

Title: pyrimethanil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396291
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13N3
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: -629.594613156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7104 0.0843 -0.0063 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3328 -79.4665 -94.1943 -5.0324 0.0880 -0.0918

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Energies

Energy Value Units
SCF Done: -629.594613156 Eh
Zero-point correction 0.228434 Eh
Thermal correction to Energy 0.242019 Eh
Thermal correction to Enthalpy 0.242963 Eh
Thermal correction to Gibbs Free Energy 0.185731 Eh
Sum of electronic and zero-point Energies -629.366179 Eh
Sum of electronic and thermal Energies -629.352594 Eh
Sum of electronic and thermal Enthalpies -629.351650 Eh
Sum of electronic and thermal Free Energies -629.408882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7104 0.0843 -0.0063 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3328 -79.4665 -94.1943 -5.0324 0.0880 -0.0918

JOB |

Energies

Energy Value Units
SCF Done: -629.594613156 Eh

Energy Value Units
HF -629.5946132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7104 0.0843 -0.0063 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3328 -79.4665 -94.1943 -5.0324 0.0880 -0.0918

JOB |

Energies

Energy Value Units
SCF Done: -629.594613156 Eh

Energy Value Units
HF -629.5946132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7104 0.0843 -0.0063 2.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3328 -79.4665 -94.1943 -5.0324 0.0880 -0.0918

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -629.638540634 Eh

Energy Value Units
HF -629.6385406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6996 0.0538 -0.0053 2.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7872 -79.4928 -93.8093 -4.9774 0.0850 -0.0898

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