GENERAL INFO

Title: desmedipham_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403176
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: -1030.13166645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7365 -2.1199 -4.7017 5.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3022 -119.2412 -128.9799 -18.6323 4.6135 -2.6617

JOB |

Energies

Energy Value Units
SCF Done: -1030.13166645 Eh
Zero-point correction 0.299150 Eh
Thermal correction to Energy 0.319382 Eh
Thermal correction to Enthalpy 0.320326 Eh
Thermal correction to Gibbs Free Energy 0.244955 Eh
Sum of electronic and zero-point Energies -1029.832516 Eh
Sum of electronic and thermal Energies -1029.812285 Eh
Sum of electronic and thermal Enthalpies -1029.811341 Eh
Sum of electronic and thermal Free Energies -1029.886712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7365 -2.1199 -4.7017 5.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3022 -119.2412 -128.9799 -18.6323 4.6135 -2.6617

JOB |

Energies

Energy Value Units
SCF Done: -1030.13166645 Eh

Energy Value Units
HF -1030.1316665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7365 -2.1199 -4.7017 5.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3022 -119.2412 -128.9799 -18.6323 4.6135 -2.6617

JOB |

Energies

Energy Value Units
SCF Done: -1030.13166645 Eh

Energy Value Units
HF -1030.1316665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7365 -2.1199 -4.7017 5.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3022 -119.2412 -128.9799 -18.6323 4.6135 -2.6617

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20405332 Eh

Energy Value Units
HF -1030.2040533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7426 -2.1445 -4.8049 5.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2834 -119.0128 -128.4905 -19.0602 4.4406 -2.7009

Report data Creative Commons License
This HTML file Creative Commons License