GENERAL INFO

Title: prodiamine_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378769
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: -1325.30624628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3491 -4.1517 0.7735 4.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7150 -169.3272 -143.7021 -5.1858 0.0674 -8.0111

JOB |

Energies

Energy Value Units
SCF Done: -1325.30624628 Eh
Zero-point correction 0.311977 Eh
Thermal correction to Energy 0.335455 Eh
Thermal correction to Enthalpy 0.336399 Eh
Thermal correction to Gibbs Free Energy 0.258722 Eh
Sum of electronic and zero-point Energies -1324.994269 Eh
Sum of electronic and thermal Energies -1324.970792 Eh
Sum of electronic and thermal Enthalpies -1324.969847 Eh
Sum of electronic and thermal Free Energies -1325.047524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3491 -4.1517 0.7735 4.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7150 -169.3272 -143.7021 -5.1858 0.0674 -8.0111

JOB |

Energies

Energy Value Units
SCF Done: -1325.30624628 Eh

Energy Value Units
HF -1325.3062463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3491 -4.1517 0.7735 4.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7150 -169.3272 -143.7021 -5.1858 0.0674 -8.0111

JOB |

Energies

Energy Value Units
SCF Done: -1325.30624628 Eh

Energy Value Units
HF -1325.3062463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3491 -4.1517 0.7735 4.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7150 -169.3272 -143.7021 -5.1858 0.0674 -8.0111

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1325.39273090 Eh

Energy Value Units
HF -1325.3927309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2687 -4.1745 0.7707 4.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8550 -168.2175 -142.8631 -5.0544 0.0060 -7.9094

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