GENERAL INFO

Title: desmedipham_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403178
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1030.13537872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7082 -3.5643 -3.7653 5.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4151 -124.5584 -125.5986 -13.9049 7.8938 1.3626

JOB |

Energies

Energy Value Units
SCF Done: -1030.13537872 Eh
Zero-point correction 0.299320 Eh
Thermal correction to Energy 0.319518 Eh
Thermal correction to Enthalpy 0.320462 Eh
Thermal correction to Gibbs Free Energy 0.245554 Eh
Sum of electronic and zero-point Energies -1029.836059 Eh
Sum of electronic and thermal Energies -1029.815861 Eh
Sum of electronic and thermal Enthalpies -1029.814916 Eh
Sum of electronic and thermal Free Energies -1029.889825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7082 -3.5643 -3.7653 5.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4151 -124.5584 -125.5986 -13.9049 7.8938 1.3626

JOB |

Energies

Energy Value Units
SCF Done: -1030.13537872 Eh

Energy Value Units
HF -1030.1353787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7082 -3.5643 -3.7653 5.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4151 -124.5584 -125.5986 -13.9049 7.8938 1.3626

JOB |

Energies

Energy Value Units
SCF Done: -1030.13537872 Eh

Energy Value Units
HF -1030.1353787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7082 -3.5643 -3.7653 5.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4151 -124.5584 -125.5986 -13.9049 7.8938 1.3626

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20813904 Eh

Energy Value Units
HF -1030.208139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6917 -3.6264 -3.8399 5.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4581 -124.2957 -125.1931 -14.3006 7.8438 1.2578

Report data Creative Commons License
This HTML file Creative Commons License