GENERAL INFO

Title: penfluten_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250683
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: -1040.05164877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9097 -4.8545 -5.4522 7.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1747 -137.1789 -141.0114 7.1444 10.8671 0.3940

JOB |

Energies

Energy Value Units
SCF Done: -1040.05164877 Eh
Zero-point correction 0.394989 Eh
Thermal correction to Energy 0.418500 Eh
Thermal correction to Enthalpy 0.419444 Eh
Thermal correction to Gibbs Free Energy 0.341361 Eh
Sum of electronic and zero-point Energies -1039.656660 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 -1039.710288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9097 -4.8545 -5.4522 7.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1747 -137.1789 -141.0114 7.1444 10.8671 0.3940

JOB |

Energies

Energy Value Units
SCF Done: -1040.05164877 Eh

Energy Value Units
HF -1040.0516488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9097 -4.8545 -5.4522 7.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1747 -137.1789 -141.0114 7.1444 10.8671 0.3940

JOB |

Energies

Energy Value Units
SCF Done: -1040.05164877 Eh

Energy Value Units
HF -1040.0516488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9097 -4.8545 -5.4522 7.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1747 -137.1789 -141.0114 7.1444 10.8671 0.3940

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.12029005 Eh

Energy Value Units
HF -1040.12029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9531 -4.8615 -5.4813 7.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3993 -137.0867 -140.5612 7.0147 10.8426 0.3424

Report data Creative Commons License
This HTML file Creative Commons License