GENERAL INFO

Title: prodiamine_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378777
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

JOB |

Energies

Energy Value Units
SCF Done: -1325.29618868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2524 -2.3409 -0.0878 2.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6903 -159.0043 -143.7736 -5.4850 -0.7451 -7.1810

JOB |

Energies

Energy Value Units
SCF Done: -1325.29618868 Eh
Zero-point correction 0.312996 Eh
Thermal correction to Energy 0.336798 Eh
Thermal correction to Enthalpy 0.337742 Eh
Thermal correction to Gibbs Free Energy 0.258858 Eh
Sum of electronic and zero-point Energies -1324.983193 Eh
Sum of electronic and thermal Energies -1324.959391 Eh
Sum of electronic and thermal Enthalpies -1324.958447 Eh
Sum of electronic and thermal Free Energies -1325.037331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2524 -2.3409 -0.0878 2.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6903 -159.0043 -143.7736 -5.4850 -0.7451 -7.1810

JOB |

Energies

Energy Value Units
SCF Done: -1325.29618868 Eh

Energy Value Units
HF -1325.2961887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2524 -2.3409 -0.0878 2.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6903 -159.0043 -143.7736 -5.4850 -0.7451 -7.1810

JOB |

Energies

Energy Value Units
SCF Done: -1325.29618868 Eh

Energy Value Units
HF -1325.2961887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2524 -2.3409 -0.0878 2.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6903 -159.0043 -143.7736 -5.4850 -0.7451 -7.1810

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1325.38498917 Eh

Energy Value Units
HF -1325.3849892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1578 -2.3258 -0.0906 2.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7912 -157.7908 -142.9115 -5.2964 -0.7528 -7.0128

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