GENERAL INFO

Title: desmedipham_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403180
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: -1030.13543246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7899 1.1436 1.9896 3.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2739 -116.8712 -125.9900 4.0550 -14.1190 1.1802

JOB |

Energies

Energy Value Units
SCF Done: -1030.13543246 Eh
Zero-point correction 0.299515 Eh
Thermal correction to Energy 0.319538 Eh
Thermal correction to Enthalpy 0.320482 Eh
Thermal correction to Gibbs Free Energy 0.246248 Eh
Sum of electronic and zero-point Energies -1029.835917 Eh
Sum of electronic and thermal Energies -1029.815895 Eh
Sum of electronic and thermal Enthalpies -1029.814951 Eh
Sum of electronic and thermal Free Energies -1029.889185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7899 1.1436 1.9896 3.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2739 -116.8712 -125.9900 4.0550 -14.1190 1.1802

JOB |

Energies

Energy Value Units
SCF Done: -1030.13543246 Eh

Energy Value Units
HF -1030.1354325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7899 1.1436 1.9896 3.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2739 -116.8712 -125.9900 4.0550 -14.1190 1.1802

JOB |

Energies

Energy Value Units
SCF Done: -1030.13543246 Eh

Energy Value Units
HF -1030.1354325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7899 1.1436 1.9896 3.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2739 -116.8712 -125.9900 4.0550 -14.1190 1.1802

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20818865 Eh

Energy Value Units
HF -1030.2081886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8533 1.1741 2.0255 3.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5122 -117.1006 -125.5503 3.9624 -14.2858 1.2992

Report data Creative Commons License
This HTML file Creative Commons License