GENERAL INFO

Title: famoxadone_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424291
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

JOB |

Energies

Energy Value Units
SCF Done: -1259.96096887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4764 -0.1699 -0.3219 0.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0542 -148.2751 -178.9767 -4.9895 -7.1772 0.1092

JOB |

Energies

Energy Value Units
SCF Done: -1259.96096887 Eh
Zero-point correction 0.357577 Eh
Thermal correction to Energy 0.380687 Eh
Thermal correction to Enthalpy 0.381631 Eh
Thermal correction to Gibbs Free Energy 0.301065 Eh
Sum of electronic and zero-point Energies -1259.603392 Eh
Sum of electronic and thermal Energies -1259.580282 Eh
Sum of electronic and thermal Enthalpies -1259.579338 Eh
Sum of electronic and thermal Free Energies -1259.659904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4764 -0.1699 -0.3219 0.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0542 -148.2751 -178.9767 -4.9895 -7.1772 0.1092

JOB |

Energies

Energy Value Units
SCF Done: -1259.96096887 Eh

Energy Value Units
HF -1259.9609689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4764 -0.1699 -0.3219 0.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0542 -148.2751 -178.9767 -4.9895 -7.1772 0.1092

JOB |

Energies

Energy Value Units
SCF Done: -1259.96096887 Eh

Energy Value Units
HF -1259.9609689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4764 -0.1699 -0.3219 0.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0542 -148.2751 -178.9767 -4.9894 -7.1771 0.1092

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1260.05189496 Eh

Energy Value Units
HF -1260.051895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4542 -0.3061 -0.3070 0.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0663 -148.2156 -178.2012 -4.5898 -6.9020 -0.1373

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