GENERAL INFO

Title: desmedipham_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403173
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16N2O4
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: -1030.13163244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9785 -4.0323 -4.1564 5.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0491 -124.1828 -125.4993 -14.1338 8.5331 1.7063

JOB |

Energies

Energy Value Units
SCF Done: -1030.13163244 Eh
Zero-point correction 0.299183 Eh
Thermal correction to Energy 0.319419 Eh
Thermal correction to Enthalpy 0.320363 Eh
Thermal correction to Gibbs Free Energy 0.244998 Eh
Sum of electronic and zero-point Energies -1029.832449 Eh
Sum of electronic and thermal Energies -1029.812213 Eh
Sum of electronic and thermal Enthalpies -1029.811269 Eh
Sum of electronic and thermal Free Energies -1029.886635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9785 -4.0323 -4.1564 5.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0491 -124.1828 -125.4993 -14.1338 8.5331 1.7063

JOB |

Energies

Energy Value Units
SCF Done: -1030.13163244 Eh

Energy Value Units
HF -1030.1316324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9785 -4.0323 -4.1564 5.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0491 -124.1828 -125.4993 -14.1338 8.5331 1.7063

JOB |

Energies

Energy Value Units
SCF Done: -1030.13163244 Eh

Energy Value Units
HF -1030.1316324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9785 -4.0323 -4.1564 5.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0491 -124.1828 -125.4993 -14.1338 8.5331 1.7063

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20401238 Eh

Energy Value Units
HF -1030.2040124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9657 -4.1140 -4.2487 5.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0924 -123.9209 -125.0634 -14.5726 8.5157 1.5936

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