GENERAL INFO

Title: prodiamine_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378768
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1325.30554879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0799 -4.2357 0.5144 4.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1101 -168.3094 -143.8797 -5.6284 -1.7241 -10.1316

JOB |

Energies

Energy Value Units
SCF Done: -1325.30554879 Eh
Zero-point correction 0.311696 Eh
Thermal correction to Energy 0.335191 Eh
Thermal correction to Enthalpy 0.336135 Eh
Thermal correction to Gibbs Free Energy 0.258457 Eh
Sum of electronic and zero-point Energies -1324.993853 Eh
Sum of electronic and thermal Energies -1324.970358 Eh
Sum of electronic and thermal Enthalpies -1324.969413 Eh
Sum of electronic and thermal Free Energies -1325.047092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0799 -4.2357 0.5144 4.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1101 -168.3094 -143.8797 -5.6284 -1.7241 -10.1316

JOB |

Energies

Energy Value Units
SCF Done: -1325.30554879 Eh

Energy Value Units
HF -1325.3055488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0799 -4.2357 0.5144 4.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1101 -168.3094 -143.8797 -5.6284 -1.7241 -10.1316

JOB |

Energies

Energy Value Units
SCF Done: -1325.30554879 Eh

Energy Value Units
HF -1325.3055488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0799 -4.2357 0.5144 4.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1101 -168.3094 -143.8797 -5.6284 -1.7241 -10.1316

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1325.39206742 Eh

Energy Value Units
HF -1325.3920674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1584 -4.2618 0.4934 4.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2961 -167.1851 -143.0516 -5.4827 -1.7921 -9.9784

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