GENERAL INFO

Title: dimethirimol_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381012
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H19N3O
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: -670.362994508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6022 2.8272 1.1087 7.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7696 -101.3940 -94.9397 -14.3322 2.5076 -4.8315

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Energies

Energy Value Units
SCF Done: -670.362994508 Eh
Zero-point correction 0.294266 Eh
Thermal correction to Energy 0.311070 Eh
Thermal correction to Enthalpy 0.312014 Eh
Thermal correction to Gibbs Free Energy 0.249457 Eh
Sum of electronic and zero-point Energies -670.068728 Eh
Sum of electronic and thermal Energies -670.051925 Eh
Sum of electronic and thermal Enthalpies -670.050981 Eh
Sum of electronic and thermal Free Energies -670.113537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6022 2.8271 1.1087 7.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7696 -101.3940 -94.9397 -14.3322 2.5076 -4.8315

JOB |

Energies

Energy Value Units
SCF Done: -670.362994508 Eh

Energy Value Units
HF -670.3629945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6022 2.8272 1.1087 7.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7696 -101.3940 -94.9397 -14.3322 2.5076 -4.8315

JOB |

Energies

Energy Value Units
SCF Done: -670.362994508 Eh

Energy Value Units
HF -670.3629945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6022 2.8272 1.1087 7.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7696 -101.3940 -94.9397 -14.3322 2.5076 -4.8315

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -670.407512943 Eh

Energy Value Units
HF -670.4075129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5910 2.8235 1.1197 7.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9680 -101.2138 -94.6100 -14.1641 2.5800 -4.7756

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