GENERAL INFO

Title: desmedipham_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245532
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: -1030.13163263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9787 -4.0396 -4.1393 5.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0658 -124.1969 -125.4929 -14.1362 8.6110 1.7357

JOB |

Energies

Energy Value Units
SCF Done: -1030.13163263 Eh
Zero-point correction 0.299176 Eh
Thermal correction to Energy 0.319415 Eh
Thermal correction to Enthalpy 0.320359 Eh
Thermal correction to Gibbs Free Energy 0.244873 Eh
Sum of electronic and zero-point Energies -1029.832457 Eh
Sum of electronic and thermal Energies -1029.812217 Eh
Sum of electronic and thermal Enthalpies -1029.811273 Eh
Sum of electronic and thermal Free Energies -1029.886760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9787 -4.0396 -4.1393 5.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0658 -124.1969 -125.4928 -14.1362 8.6110 1.7357

JOB |

Energies

Energy Value Units
SCF Done: -1030.13163263 Eh

Energy Value Units
HF -1030.1316326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9787 -4.0396 -4.1393 5.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0658 -124.1969 -125.4929 -14.1362 8.6110 1.7357

JOB |

Energies

Energy Value Units
SCF Done: -1030.13163263 Eh

Energy Value Units
HF -1030.1316326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9787 -4.0396 -4.1393 5.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0658 -124.1969 -125.4929 -14.1362 8.6110 1.7357

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20401063 Eh

Energy Value Units
HF -1030.2040106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9660 -4.1214 -4.2310 5.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1105 -123.9349 -125.0570 -14.5749 8.5962 1.6222

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