GENERAL INFO

Title: prodiamine_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378776
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H17F3N4O4
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: -1325.31109258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3837 -3.4775 0.5258 3.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2287 -161.3016 -147.6525 5.9318 -1.7885 12.4712

JOB |

Energies

Energy Value Units
SCF Done: -1325.31109258 Eh
Zero-point correction 0.311542 Eh
Thermal correction to Energy 0.335340 Eh
Thermal correction to Enthalpy 0.336284 Eh
Thermal correction to Gibbs Free Energy 0.257438 Eh
Sum of electronic and zero-point Energies -1324.999551 Eh
Sum of electronic and thermal Energies -1324.975752 Eh
Sum of electronic and thermal Enthalpies -1324.974808 Eh
Sum of electronic and thermal Free Energies -1325.053655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3837 -3.4775 0.5258 3.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2287 -161.3016 -147.6525 5.9318 -1.7885 12.4712

JOB |

Energies

Energy Value Units
SCF Done: -1325.31109258 Eh

Energy Value Units
HF -1325.3110926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3837 -3.4775 0.5258 3.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2287 -161.3016 -147.6525 5.9318 -1.7885 12.4712

JOB |

Energies

Energy Value Units
SCF Done: -1325.31109258 Eh

Energy Value Units
HF -1325.3110926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3837 -3.4775 0.5258 3.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2287 -161.3016 -147.6525 5.9318 -1.7885 12.4712

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1325.39802185 Eh

Energy Value Units
HF -1325.3980219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2896 -3.4756 0.5168 3.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4268 -160.2652 -146.7607 5.8308 -1.7719 12.2467

Report data Creative Commons License
This HTML file Creative Commons License