GENERAL INFO

Title: sedaxane_trans_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423762
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: -1136.84053959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8125 3.9073 -1.2140 6.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0606 -147.8260 -143.1630 -4.6765 -14.0058 -1.3692

JOB |

Energies

Energy Value Units
SCF Done: -1136.84053959 Eh
Zero-point correction 0.343138 Eh
Thermal correction to Energy 0.365216 Eh
Thermal correction to Enthalpy 0.366160 Eh
Thermal correction to Gibbs Free Energy 0.289381 Eh
Sum of electronic and zero-point Energies -1136.497401 Eh
Sum of electronic and thermal Energies -1136.475324 Eh
Sum of electronic and thermal Enthalpies -1136.474380 Eh
Sum of electronic and thermal Free Energies -1136.551158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8125 3.9073 -1.2140 6.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0606 -147.8260 -143.1630 -4.6765 -14.0058 -1.3692

JOB |

Energies

Energy Value Units
SCF Done: -1136.84053959 Eh

Energy Value Units
HF -1136.8405396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8125 3.9073 -1.2140 6.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0606 -147.8260 -143.1630 -4.6765 -14.0058 -1.3692

JOB |

Energies

Energy Value Units
SCF Done: -1136.84053959 Eh

Energy Value Units
HF -1136.8405396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8125 3.9073 -1.2140 6.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0606 -147.8260 -143.1630 -4.6765 -14.0058 -1.3692

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.91568720 Eh

Energy Value Units
HF -1136.9156872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7510 3.8910 -1.1103 6.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7386 -147.3319 -142.6553 -4.7902 -14.0043 -1.5319

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