GENERAL INFO

Title: sedaxane_cis_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423775
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H19F2N3O
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: -1136.84145588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5302 4.0818 0.5711 6.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9774 -146.3614 -142.2266 -4.0728 11.5492 -0.8470

JOB |

Energies

Energy Value Units
SCF Done: -1136.84145588 Eh
Zero-point correction 0.343211 Eh
Thermal correction to Energy 0.365223 Eh
Thermal correction to Enthalpy 0.366167 Eh
Thermal correction to Gibbs Free Energy 0.289686 Eh
Sum of electronic and zero-point Energies -1136.498245 Eh
Sum of electronic and thermal Energies -1136.476233 Eh
Sum of electronic and thermal Enthalpies -1136.475289 Eh
Sum of electronic and thermal Free Energies -1136.551770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5302 4.0818 0.5711 6.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9774 -146.3614 -142.2266 -4.0728 11.5492 -0.8470

JOB |

Energies

Energy Value Units
SCF Done: -1136.84145588 Eh

Energy Value Units
HF -1136.8414559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5302 4.0818 0.5711 6.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9774 -146.3614 -142.2266 -4.0728 11.5492 -0.8470

JOB |

Energies

Energy Value Units
SCF Done: -1136.84145588 Eh

Energy Value Units
HF -1136.8414559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5302 4.0818 0.5711 6.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9774 -146.3614 -142.2266 -4.0728 11.5492 -0.8470

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.91676260 Eh

Energy Value Units
HF -1136.9167626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4706 4.0303 0.6518 6.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5849 -145.7648 -141.9323 -3.9006 11.6133 -1.0339

Report data Creative Commons License
This HTML file Creative Commons License