GENERAL INFO

Title: prodiamine_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378767
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: -1325.30563721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5071 -3.9845 0.0099 4.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3693 -166.7966 -145.6640 -8.1823 -0.9164 -11.3808

JOB |

Energies

Energy Value Units
SCF Done: -1325.30563721 Eh
Zero-point correction 0.311576 Eh
Thermal correction to Energy 0.335239 Eh
Thermal correction to Enthalpy 0.336183 Eh
Thermal correction to Gibbs Free Energy 0.257616 Eh
Sum of electronic and zero-point Energies -1324.994062 Eh
Sum of electronic and thermal Energies -1324.970398 Eh
Sum of electronic and thermal Enthalpies -1324.969454 Eh
Sum of electronic and thermal Free Energies -1325.048021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5071 -3.9845 0.0099 4.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3693 -166.7966 -145.6640 -8.1823 -0.9164 -11.3808

JOB |

Energies

Energy Value Units
SCF Done: -1325.30563721 Eh

Energy Value Units
HF -1325.3056372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5071 -3.9845 0.0099 4.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3693 -166.7966 -145.6640 -8.1823 -0.9164 -11.3808

JOB |

Energies

Energy Value Units
SCF Done: -1325.30563721 Eh

Energy Value Units
HF -1325.3056372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5071 -3.9845 0.0099 4.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3693 -166.7966 -145.6640 -8.1823 -0.9164 -11.3808

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1325.39226748 Eh

Energy Value Units
HF -1325.3922675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4230 -4.0035 0.0038 4.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5169 -165.7864 -144.8012 -8.0816 -0.9180 -11.1809

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