GENERAL INFO

Title: penfluten_CONF228_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250666
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24FN3O
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: -1040.05060523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1921 4.0668 4.1781 5.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4562 -140.7305 -146.5893 0.6350 6.6196 -6.4256

JOB |

Energies

Energy Value Units
SCF Done: -1040.05060523 Eh
Zero-point correction 0.395285 Eh
Thermal correction to Energy 0.418606 Eh
Thermal correction to Enthalpy 0.419551 Eh
Thermal correction to Gibbs Free Energy 0.341791 Eh
Sum of electronic and zero-point Energies -1039.655321 Eh
Sum of electronic and thermal Energies -1039.631999 Eh
Sum of electronic and thermal Enthalpies -1039.631055 Eh
Sum of electronic and thermal Free Energies -1039.708814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1921 4.0668 4.1781 5.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4562 -140.7305 -146.5893 0.6350 6.6196 -6.4256

JOB |

Energies

Energy Value Units
SCF Done: -1040.05060523 Eh

Energy Value Units
HF -1040.0506052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1921 4.0668 4.1781 5.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4562 -140.7305 -146.5893 0.6350 6.6196 -6.4256

JOB |

Energies

Energy Value Units
SCF Done: -1040.05060523 Eh

Energy Value Units
HF -1040.0506052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1921 4.0668 4.1781 5.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4562 -140.7305 -146.5893 0.6350 6.6196 -6.4256

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.11925286 Eh

Energy Value Units
HF -1040.1192529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2438 4.0461 4.1345 5.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8313 -140.4870 -146.0261 0.8818 6.7250 -6.3540

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