GENERAL INFO

Title: famoxadone_CONF122_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424283
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H18N2O4
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: -1259.98475638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3756 -0.2380 -3.1540 3.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0996 -148.2921 -180.8265 -8.6129 -22.4117 0.1346

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Energies

Energy Value Units
SCF Done: -1259.98475638 Eh
Zero-point correction 0.357552 Eh
Thermal correction to Energy 0.380375 Eh
Thermal correction to Enthalpy 0.381320 Eh
Thermal correction to Gibbs Free Energy 0.303206 Eh
Sum of electronic and zero-point Energies -1259.627204 Eh
Sum of electronic and thermal Energies -1259.604381 Eh
Sum of electronic and thermal Enthalpies -1259.603437 Eh
Sum of electronic and thermal Free Energies -1259.681550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3756 -0.2380 -3.1540 3.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0996 -148.2921 -180.8265 -8.6129 -22.4117 0.1346

JOB |

Energies

Energy Value Units
SCF Done: -1259.98475638 Eh

Energy Value Units
HF -1259.9847564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3756 -0.2380 -3.1540 3.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0996 -148.2922 -180.8265 -8.6129 -22.4117 0.1346

JOB |

Energies

Energy Value Units
SCF Done: -1259.98475638 Eh

Energy Value Units
HF -1259.9847564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3756 -0.2380 -3.1540 3.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0996 -148.2922 -180.8265 -8.6129 -22.4117 0.1346

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1260.07326674 Eh

Energy Value Units
HF -1260.0732667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3473 -0.4260 -3.0676 3.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8823 -147.8184 -180.3282 -8.0604 -21.7521 0.0596

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