GENERAL INFO

Title: prodiamine_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279008
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: -1325.30624599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3443 -4.1538 0.7786 4.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7121 -169.3310 -143.7003 -5.1862 0.1022 -8.0391

JOB |

Energies

Energy Value Units
SCF Done: -1325.30624599 Eh
Zero-point correction 0.311975 Eh
Thermal correction to Energy 0.335452 Eh
Thermal correction to Enthalpy 0.336396 Eh
Thermal correction to Gibbs Free Energy 0.258735 Eh
Sum of electronic and zero-point Energies -1324.994271 Eh
Sum of electronic and thermal Energies -1324.970794 Eh
Sum of electronic and thermal Enthalpies -1324.969850 Eh
Sum of electronic and thermal Free Energies -1325.047511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3443 -4.1538 0.7786 4.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7121 -169.3310 -143.7003 -5.1862 0.1022 -8.0391

JOB |

Energies

Energy Value Units
SCF Done: -1325.30624599 Eh

Energy Value Units
HF -1325.306246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3443 -4.1538 0.7786 4.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7121 -169.3310 -143.7003 -5.1862 0.1022 -8.0391

JOB |

Energies

Energy Value Units
SCF Done: -1325.30624599 Eh

Energy Value Units
HF -1325.306246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3443 -4.1538 0.7786 4.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7121 -169.3310 -143.7003 -5.1862 0.1022 -8.0391

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1325.39273183 Eh

Energy Value Units
HF -1325.3927318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2639 -4.1766 0.7756 4.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8517 -168.2210 -142.8614 -5.0547 0.0403 -7.9365

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