GENERAL INFO

Title: penfluten_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250627
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: -1040.05164879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9107 -4.8558 -5.4500 7.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1732 -137.1807 -141.0131 7.1412 10.8698 0.3983

JOB |

Energies

Energy Value Units
SCF Done: -1040.05164879 Eh
Zero-point correction 0.394990 Eh
Thermal correction to Energy 0.418500 Eh
Thermal correction to Enthalpy 0.419444 Eh
Thermal correction to Gibbs Free Energy 0.341365 Eh
Sum of electronic and zero-point Energies -1039.656659 Eh
Sum of electronic and thermal Energies -1039.633149 Eh
Sum of electronic and thermal Enthalpies -1039.632205 Eh
Sum of electronic and thermal Free Energies -1039.710284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9107 -4.8558 -5.4500 7.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1731 -137.1807 -141.0132 7.1412 10.8698 0.3983

JOB |

Energies

Energy Value Units
SCF Done: -1040.05164879 Eh

Energy Value Units
HF -1040.0516488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9107 -4.8558 -5.4500 7.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1732 -137.1807 -141.0131 7.1412 10.8698 0.3983

JOB |

Energies

Energy Value Units
SCF Done: -1040.05164879 Eh

Energy Value Units
HF -1040.0516488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9107 -4.8558 -5.4500 7.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1732 -137.1807 -141.0131 7.1412 10.8698 0.3983

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.12029002 Eh

Energy Value Units
HF -1040.12029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9541 -4.8628 -5.4791 7.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3979 -137.0885 -140.5629 7.0116 10.8451 0.3468

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