GENERAL INFO

Title: Amitraz_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344647
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: -902.422299392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2539 -2.8443 -0.7752 2.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0906 -127.1428 -132.9432 -4.4399 1.5357 -4.8237

JOB |

Energies

Energy Value Units
SCF Done: -902.422299392 Eh
Zero-point correction 0.378587 Eh
Thermal correction to Energy 0.400750 Eh
Thermal correction to Enthalpy 0.401695 Eh
Thermal correction to Gibbs Free Energy 0.323719 Eh
Sum of electronic and zero-point Energies -902.043713 Eh
Sum of electronic and thermal Energies -902.021549 Eh
Sum of electronic and thermal Enthalpies -902.020605 Eh
Sum of electronic and thermal Free Energies -902.098580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2539 -2.8443 -0.7752 2.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0906 -127.1428 -132.9432 -4.4399 1.5357 -4.8237

JOB |

Energies

Energy Value Units
SCF Done: -902.422299392 Eh

Energy Value Units
HF -902.4222994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2539 -2.8443 -0.7752 2.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0906 -127.1428 -132.9432 -4.4399 1.5357 -4.8237

JOB |

Energies

Energy Value Units
SCF Done: -902.422299392 Eh

Energy Value Units
HF -902.4222994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2539 -2.8443 -0.7752 2.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0906 -127.1428 -132.9432 -4.4399 1.5357 -4.8237

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -902.484425199 Eh

Energy Value Units
HF -902.4844252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2562 -2.7203 -0.7017 2.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9821 -127.2115 -132.6827 -4.4063 1.6192 -4.5207

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