GENERAL INFO

Title: Amitraz_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344646
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23N3
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: -902.421273048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8623 2.2545 -0.2734 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5482 -121.0773 -128.3545 -7.9789 4.2507 -1.8281

JOB |

Energies

Energy Value Units
SCF Done: -902.421273048 Eh
Zero-point correction 0.378610 Eh
Thermal correction to Energy 0.401405 Eh
Thermal correction to Enthalpy 0.402349 Eh
Thermal correction to Gibbs Free Energy 0.323811 Eh
Sum of electronic and zero-point Energies -902.042663 Eh
Sum of electronic and thermal Energies -902.019868 Eh
Sum of electronic and thermal Enthalpies -902.018924 Eh
Sum of electronic and thermal Free Energies -902.097462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8623 2.2545 -0.2734 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5482 -121.0773 -128.3545 -7.9789 4.2507 -1.8281

JOB |

Energies

Energy Value Units
SCF Done: -902.421273048 Eh

Energy Value Units
HF -902.421273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8623 2.2545 -0.2734 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5482 -121.0773 -128.3545 -7.9789 4.2507 -1.8281

JOB |

Energies

Energy Value Units
SCF Done: -902.421273048 Eh

Energy Value Units
HF -902.421273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8623 2.2545 -0.2734 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5482 -121.0773 -128.3545 -7.9789 4.2507 -1.8281

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -902.483229597 Eh

Energy Value Units
HF -902.4832296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8070 2.3048 -0.2710 2.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5116 -121.0414 -128.3453 -7.7553 4.0726 -1.8512

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