GENERAL INFO

Title: penfluten_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250632
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: -1040.05152430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2923 -4.0537 -5.9859 7.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2228 -138.6240 -140.4755 -2.2677 -11.7745 -0.1732

JOB |

Energies

Energy Value Units
SCF Done: -1040.05152430 Eh
Zero-point correction 0.395339 Eh
Thermal correction to Energy 0.418715 Eh
Thermal correction to Enthalpy 0.419660 Eh
Thermal correction to Gibbs Free Energy 0.342474 Eh
Sum of electronic and zero-point Energies -1039.656185 Eh
Sum of electronic and thermal Energies -1039.632809 Eh
Sum of electronic and thermal Enthalpies -1039.631865 Eh
Sum of electronic and thermal Free Energies -1039.709051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2923 -4.0537 -5.9859 7.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2228 -138.6240 -140.4755 -2.2677 -11.7745 -0.1732

JOB |

Energies

Energy Value Units
SCF Done: -1040.05152430 Eh

Energy Value Units
HF -1040.0515243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2923 -4.0537 -5.9859 7.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2228 -138.6239 -140.4755 -2.2677 -11.7745 -0.1732

JOB |

Energies

Energy Value Units
SCF Done: -1040.05152430 Eh

Energy Value Units
HF -1040.0515243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2923 -4.0537 -5.9859 7.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2228 -138.6239 -140.4755 -2.2677 -11.7745 -0.1732

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.12006433 Eh

Energy Value Units
HF -1040.1200643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3324 -4.0385 -6.0229 7.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4401 -138.4307 -140.0118 -2.1222 -11.7304 -0.2673

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