GENERAL INFO

Title: benomyl_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251605
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
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: -989.413630921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3455 2.5865 0.4000 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4875 -127.8808 -126.4056 -0.5662 -5.9439 -0.0530

JOB |

Energies

Energy Value Units
SCF Done: -989.413630921 Eh
Zero-point correction 0.316797 Eh
Thermal correction to Energy 0.336832 Eh
Thermal correction to Enthalpy 0.337776 Eh
Thermal correction to Gibbs Free Energy 0.265733 Eh
Sum of electronic and zero-point Energies -989.096834 Eh
Sum of electronic and thermal Energies -989.076799 Eh
Sum of electronic and thermal Enthalpies -989.075855 Eh
Sum of electronic and thermal Free Energies -989.147897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3455 2.5865 0.4000 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4875 -127.8808 -126.4056 -0.5662 -5.9439 -0.0530

JOB |

Energies

Energy Value Units
SCF Done: -989.413630921 Eh

Energy Value Units
HF -989.4136309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3455 2.5865 0.4000 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4875 -127.8808 -126.4056 -0.5662 -5.9439 -0.0530

JOB |

Energies

Energy Value Units
SCF Done: -989.413630921 Eh

Energy Value Units
HF -989.4136309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3455 2.5865 0.4000 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4875 -127.8808 -126.4056 -0.5662 -5.9439 -0.0530

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -989.481955681 Eh

Energy Value Units
HF -989.4819557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2065 2.5067 0.3338 2.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7032 -128.2269 -125.9499 -0.6549 -5.9562 -0.1947

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