GENERAL INFO

Title: pyrimethanil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270979
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -629.587370509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8672 0.0616 -0.0271 2.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8813 -79.1856 -94.2192 -5.4568 -0.1467 0.5012

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Energies

Energy Value Units
SCF Done: -629.587370509 Eh
Zero-point correction 0.228381 Eh
Thermal correction to Energy 0.241961 Eh
Thermal correction to Enthalpy 0.242905 Eh
Thermal correction to Gibbs Free Energy 0.186215 Eh
Sum of electronic and zero-point Energies -629.358990 Eh
Sum of electronic and thermal Energies -629.345410 Eh
Sum of electronic and thermal Enthalpies -629.344466 Eh
Sum of electronic and thermal Free Energies -629.401155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8672 0.0616 -0.0271 2.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8813 -79.1856 -94.2192 -5.4568 -0.1467 0.5012

JOB |

Energies

Energy Value Units
SCF Done: -629.587370509 Eh

Energy Value Units
HF -629.5873705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8672 0.0616 -0.0271 2.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8813 -79.1856 -94.2192 -5.4568 -0.1467 0.5012

JOB |

Energies

Energy Value Units
SCF Done: -629.587370509 Eh

Energy Value Units
HF -629.5873705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8672 0.0616 -0.0271 2.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8813 -79.1856 -94.2192 -5.4568 -0.1467 0.5012

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -629.631186883 Eh

Energy Value Units
HF -629.6311869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8590 0.0287 -0.0285 2.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3052 -79.1796 -93.8459 -5.4108 -0.1466 0.4863

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