GENERAL INFO

Title: penfluten_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250626
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: -1040.05052265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8350 6.1838 -3.5377 7.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2300 -148.1332 -133.4344 -10.7710 9.1815 4.2757

JOB |

Energies

Energy Value Units
SCF Done: -1040.05052265 Eh
Zero-point correction 0.394232 Eh
Thermal correction to Energy 0.418027 Eh
Thermal correction to Enthalpy 0.418971 Eh
Thermal correction to Gibbs Free Energy 0.339407 Eh
Sum of electronic and zero-point Energies -1039.656291 Eh
Sum of electronic and thermal Energies -1039.632496 Eh
Sum of electronic and thermal Enthalpies -1039.631551 Eh
Sum of electronic and thermal Free Energies -1039.711116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8350 6.1838 -3.5377 7.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2300 -148.1332 -133.4344 -10.7710 9.1815 4.2757

JOB |

Energies

Energy Value Units
SCF Done: -1040.05052265 Eh

Energy Value Units
HF -1040.0505226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8350 6.1838 -3.5377 7.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2300 -148.1332 -133.4344 -10.7710 9.1815 4.2757

JOB |

Energies

Energy Value Units
SCF Done: -1040.05052265 Eh

Energy Value Units
HF -1040.0505226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8350 6.1838 -3.5377 7.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2300 -148.1332 -133.4344 -10.7710 9.1815 4.2757

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.11900151 Eh

Energy Value Units
HF -1040.1190015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8675 6.1816 -3.5640 7.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4410 -147.8546 -133.1888 -10.6366 9.2135 4.1734

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