GENERAL INFO

Title: pyrimethanil_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396285
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: -629.587370502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8674 0.0618 0.0267 2.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8814 -79.1858 -94.2192 5.4571 -0.1489 -0.5071

JOB |

Energies

Energy Value Units
SCF Done: -629.587370502 Eh
Zero-point correction 0.228380 Eh
Thermal correction to Energy 0.241961 Eh
Thermal correction to Enthalpy 0.242905 Eh
Thermal correction to Gibbs Free Energy 0.186206 Eh
Sum of electronic and zero-point Energies -629.358991 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 -629.401164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8674 0.0618 0.0267 2.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8814 -79.1858 -94.2192 5.4571 -0.1489 -0.5070

JOB |

Energies

Energy Value Units
SCF Done: -629.587370502 Eh

Energy Value Units
HF -629.5873705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8674 0.0618 0.0267 2.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8814 -79.1858 -94.2192 5.4571 -0.1489 -0.5070

JOB |

Energies

Energy Value Units
SCF Done: -629.587370502 Eh

Energy Value Units
HF -629.5873705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8674 0.0618 0.0267 2.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8814 -79.1858 -94.2192 5.4571 -0.1489 -0.5070

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -629.631187209 Eh

Energy Value Units
HF -629.6311872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8592 0.0289 0.0281 2.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3053 -79.1799 -93.8458 5.4111 -0.1488 -0.4920

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