GENERAL INFO

Title: penfluten_CONF286_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250652
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: -1040.04968922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 4.9142 -2.2493 5.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9003 -152.2506 -134.6130 -2.8196 -6.7126 10.0821

JOB |

Energies

Energy Value Units
SCF Done: -1040.04968922 Eh
Zero-point correction 0.394813 Eh
Thermal correction to Energy 0.418347 Eh
Thermal correction to Enthalpy 0.419291 Eh
Thermal correction to Gibbs Free Energy 0.340188 Eh
Sum of electronic and zero-point Energies -1039.654877 Eh
Sum of electronic and thermal Energies -1039.631342 Eh
Sum of electronic and thermal Enthalpies -1039.630398 Eh
Sum of electronic and thermal Free Energies -1039.709501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 4.9142 -2.2493 5.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9003 -152.2506 -134.6130 -2.8196 -6.7126 10.0821

JOB |

Energies

Energy Value Units
SCF Done: -1040.04968922 Eh

Energy Value Units
HF -1040.0496892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 4.9142 -2.2493 5.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9003 -152.2506 -134.6130 -2.8196 -6.7126 10.0821

JOB |

Energies

Energy Value Units
SCF Done: -1040.04968922 Eh

Energy Value Units
HF -1040.0496892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 4.9142 -2.2493 5.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9003 -152.2506 -134.6130 -2.8196 -6.7126 10.0821

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.11814413 Eh

Energy Value Units
HF -1040.1181441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6154 4.8544 -2.2010 5.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1823 -151.8534 -134.3318 -2.5951 -6.6959 9.8695

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