GENERAL INFO

Title: ethirimol_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380997
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: -670.378976152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5626 2.9469 1.4888 7.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9570 -102.8329 -95.9386 12.2704 -1.7701 -5.1605

JOB |

Energies

Energy Value Units
SCF Done: -670.378976152 Eh
Zero-point correction 0.294569 Eh
Thermal correction to Energy 0.311354 Eh
Thermal correction to Enthalpy 0.312298 Eh
Thermal correction to Gibbs Free Energy 0.248991 Eh
Sum of electronic and zero-point Energies -670.084408 Eh
Sum of electronic and thermal Energies -670.067622 Eh
Sum of electronic and thermal Enthalpies -670.066678 Eh
Sum of electronic and thermal Free Energies -670.129985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5626 2.9469 1.4888 7.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9570 -102.8329 -95.9386 12.2704 -1.7701 -5.1605

JOB |

Energies

Energy Value Units
SCF Done: -670.378976152 Eh

Energy Value Units
HF -670.3789762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5626 2.9469 1.4888 7.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9570 -102.8330 -95.9386 12.2704 -1.7701 -5.1605

JOB |

Energies

Energy Value Units
SCF Done: -670.378976152 Eh

Energy Value Units
HF -670.3789762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5626 2.9469 1.4888 7.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9570 -102.8330 -95.9386 12.2704 -1.7701 -5.1605

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -670.423208557 Eh

Energy Value Units
HF -670.4232086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5655 2.9567 1.4937 7.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0626 -102.5656 -95.5990 12.0616 -1.8466 -5.1049

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