GENERAL INFO

Title: sedaxane_cis_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423776
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: -1136.84145610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5298 4.0802 0.5720 6.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9790 -146.3577 -142.2278 -4.0733 11.5453 -0.8581

JOB |

Energies

Energy Value Units
SCF Done: -1136.84145610 Eh
Zero-point correction 0.343223 Eh
Thermal correction to Energy 0.365227 Eh
Thermal correction to Enthalpy 0.366171 Eh
Thermal correction to Gibbs Free Energy 0.289756 Eh
Sum of electronic and zero-point Energies -1136.498233 Eh
Sum of electronic and thermal Energies -1136.476229 Eh
Sum of electronic and thermal Enthalpies -1136.475285 Eh
Sum of electronic and thermal Free Energies -1136.551700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5298 4.0802 0.5720 6.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9790 -146.3577 -142.2278 -4.0733 11.5453 -0.8581

JOB |

Energies

Energy Value Units
SCF Done: -1136.84145610 Eh

Energy Value Units
HF -1136.8414561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5298 4.0802 0.5720 6.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9790 -146.3577 -142.2278 -4.0733 11.5453 -0.8581

JOB |

Energies

Energy Value Units
SCF Done: -1136.84145610 Eh

Energy Value Units
HF -1136.8414561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5298 4.0802 0.5720 6.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9790 -146.3577 -142.2278 -4.0733 11.5453 -0.8581

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.91676349 Eh

Energy Value Units
HF -1136.9167635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4702 4.0288 0.6527 6.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5872 -145.7607 -141.9338 -3.9023 11.6092 -1.0449

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