GENERAL INFO

Title: prodiamine_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378771
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: -1325.30413137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1737 -4.2402 -0.4150 4.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4378 -163.5318 -147.9052 -8.3358 -2.4478 -13.3465

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Energies

Energy Value Units
SCF Done: -1325.30413137 Eh
Zero-point correction 0.311166 Eh
Thermal correction to Energy 0.334992 Eh
Thermal correction to Enthalpy 0.335936 Eh
Thermal correction to Gibbs Free Energy 0.256959 Eh
Sum of electronic and zero-point Energies -1324.992966 Eh
Sum of electronic and thermal Energies -1324.969139 Eh
Sum of electronic and thermal Enthalpies -1324.968195 Eh
Sum of electronic and thermal Free Energies -1325.047173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1737 -4.2402 -0.4150 4.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4378 -163.5318 -147.9052 -8.3358 -2.4478 -13.3465

JOB |

Energies

Energy Value Units
SCF Done: -1325.30413137 Eh

Energy Value Units
HF -1325.3041314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1737 -4.2402 -0.4150 4.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4378 -163.5318 -147.9052 -8.3358 -2.4478 -13.3465

JOB |

Energies

Energy Value Units
SCF Done: -1325.30413137 Eh

Energy Value Units
HF -1325.3041314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1737 -4.2402 -0.4150 4.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4378 -163.5318 -147.9052 -8.3358 -2.4478 -13.3465

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1325.39075257 Eh

Energy Value Units
HF -1325.3907526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0860 -4.2644 -0.4315 4.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6138 -162.5584 -147.0076 -8.1994 -2.4588 -13.1317

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