GENERAL INFO

Title: penfluten_CONF48_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250631
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: -1040.05151596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3062 -3.1937 -6.4469 7.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0431 -138.8298 -140.4951 -0.2997 -12.0412 0.0651

JOB |

Energies

Energy Value Units
SCF Done: -1040.05151596 Eh
Zero-point correction 0.395362 Eh
Thermal correction to Energy 0.418773 Eh
Thermal correction to Enthalpy 0.419718 Eh
Thermal correction to Gibbs Free Energy 0.341925 Eh
Sum of electronic and zero-point Energies -1039.656154 Eh
Sum of electronic and thermal Energies -1039.632743 Eh
Sum of electronic and thermal Enthalpies -1039.631798 Eh
Sum of electronic and thermal Free Energies -1039.709591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3062 -3.1937 -6.4469 7.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0431 -138.8298 -140.4951 -0.2997 -12.0412 0.0651

JOB |

Energies

Energy Value Units
SCF Done: -1040.05151596 Eh

Energy Value Units
HF -1040.051516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3062 -3.1937 -6.4469 7.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0431 -138.8298 -140.4951 -0.2997 -12.0412 0.0651

JOB |

Energies

Energy Value Units
SCF Done: -1040.05151596 Eh

Energy Value Units
HF -1040.051516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3062 -3.1937 -6.4469 7.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0431 -138.8298 -140.4951 -0.2997 -12.0412 0.0651

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.12006990 Eh

Energy Value Units
HF -1040.1200699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3480 -3.1705 -6.4827 7.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2634 -138.6004 -140.0651 -0.1592 -11.9795 -0.0674

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