GENERAL INFO

Title: penfluten_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250656
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: -1040.05164875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9108 -4.8524 -5.4536 7.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1692 -137.1800 -141.0108 7.1372 10.8730 0.3951

JOB |

Energies

Energy Value Units
SCF Done: -1040.05164875 Eh
Zero-point correction 0.394984 Eh
Thermal correction to Energy 0.418499 Eh
Thermal correction to Enthalpy 0.419443 Eh
Thermal correction to Gibbs Free Energy 0.341332 Eh
Sum of electronic and zero-point Energies -1039.656664 Eh
Sum of electronic and thermal Energies -1039.633150 Eh
Sum of electronic and thermal Enthalpies -1039.632206 Eh
Sum of electronic and thermal Free Energies -1039.710316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9108 -4.8524 -5.4536 7.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1692 -137.1800 -141.0108 7.1372 10.8730 0.3951

JOB |

Energies

Energy Value Units
SCF Done: -1040.05164875 Eh

Energy Value Units
HF -1040.0516487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9108 -4.8524 -5.4536 7.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1692 -137.1800 -141.0108 7.1372 10.8730 0.3951

JOB |

Energies

Energy Value Units
SCF Done: -1040.05164875 Eh

Energy Value Units
HF -1040.0516487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9108 -4.8524 -5.4536 7.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1692 -137.1800 -141.0108 7.1372 10.8730 0.3951

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.12028982 Eh

Energy Value Units
HF -1040.1202898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9541 -4.8594 -5.4828 7.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3938 -137.0879 -140.5605 7.0075 10.8484 0.3434

Report data Creative Commons License
This HTML file Creative Commons License