GENERAL INFO

Title: desmedipham_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403174
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: -1030.13218782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6852 1.8129 -1.8701 3.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7535 -115.2526 -126.5526 2.7858 14.9882 -0.8587

JOB |

Energies

Energy Value Units
SCF Done: -1030.13218782 Eh
Zero-point correction 0.299147 Eh
Thermal correction to Energy 0.319371 Eh
Thermal correction to Enthalpy 0.320315 Eh
Thermal correction to Gibbs Free Energy 0.244518 Eh
Sum of electronic and zero-point Energies -1029.833041 Eh
Sum of electronic and thermal Energies -1029.812817 Eh
Sum of electronic and thermal Enthalpies -1029.811873 Eh
Sum of electronic and thermal Free Energies -1029.887669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6852 1.8129 -1.8701 3.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7535 -115.2526 -126.5526 2.7858 14.9882 -0.8587

JOB |

Energies

Energy Value Units
SCF Done: -1030.13218782 Eh

Energy Value Units
HF -1030.1321878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6852 1.8129 -1.8701 3.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7535 -115.2526 -126.5526 2.7858 14.9882 -0.8587

JOB |

Energies

Energy Value Units
SCF Done: -1030.13218782 Eh

Energy Value Units
HF -1030.1321878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6852 1.8129 -1.8701 3.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7535 -115.2526 -126.5526 2.7858 14.9882 -0.8587

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20453712 Eh

Energy Value Units
HF -1030.2045371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7614 1.8573 -1.9261 3.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7707 -115.4477 -126.1282 2.6814 15.1620 -1.0576

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