GENERAL INFO

Title: prodiamine_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378775
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1325.31125222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 -3.7995 -0.5048 3.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3055 -161.7400 -147.2767 -7.6487 -2.4211 -11.6755

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Energies

Energy Value Units
SCF Done: -1325.31125222 Eh
Zero-point correction 0.311442 Eh
Thermal correction to Energy 0.335329 Eh
Thermal correction to Enthalpy 0.336273 Eh
Thermal correction to Gibbs Free Energy 0.257195 Eh
Sum of electronic and zero-point Energies -1324.999810 Eh
Sum of electronic and thermal Energies -1324.975923 Eh
Sum of electronic and thermal Enthalpies -1324.974979 Eh
Sum of electronic and thermal Free Energies -1325.054057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 -3.7995 -0.5048 3.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3055 -161.7400 -147.2767 -7.6487 -2.4211 -11.6755

JOB |

Energies

Energy Value Units
SCF Done: -1325.31125222 Eh

Energy Value Units
HF -1325.3112522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 -3.7995 -0.5048 3.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3055 -161.7400 -147.2767 -7.6487 -2.4211 -11.6755

JOB |

Energies

Energy Value Units
SCF Done: -1325.31125222 Eh

Energy Value Units
HF -1325.3112522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4599 -3.7995 -0.5048 3.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3055 -161.7400 -147.2767 -7.6487 -2.4211 -11.6755

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1325.39831038 Eh

Energy Value Units
HF -1325.3983104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3692 -3.8177 -0.5184 3.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4747 -160.7241 -146.3894 -7.4972 -2.4247 -11.4937

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