GENERAL INFO

Title: prodiamine_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378774
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

JOB |

Energies

Energy Value Units
SCF Done: -1325.31322148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6698 3.6878 0.6040 3.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5586 -166.9500 -143.8858 -4.8381 0.1279 6.9911

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Energies

Energy Value Units
SCF Done: -1325.31322148 Eh
Zero-point correction 0.312299 Eh
Thermal correction to Energy 0.335806 Eh
Thermal correction to Enthalpy 0.336751 Eh
Thermal correction to Gibbs Free Energy 0.258975 Eh
Sum of electronic and zero-point Energies -1325.000923 Eh
Sum of electronic and thermal Energies -1324.977415 Eh
Sum of electronic and thermal Enthalpies -1324.976471 Eh
Sum of electronic and thermal Free Energies -1325.054246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6698 3.6878 0.6040 3.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5586 -166.9501 -143.8858 -4.8381 0.1279 6.9911

JOB |

Energies

Energy Value Units
SCF Done: -1325.31322148 Eh

Energy Value Units
HF -1325.3132215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6698 3.6878 0.6040 3.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5586 -166.9501 -143.8858 -4.8381 0.1279 6.9911

JOB |

Energies

Energy Value Units
SCF Done: -1325.31322148 Eh

Energy Value Units
HF -1325.3132215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6698 3.6878 0.6040 3.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5586 -166.9501 -143.8858 -4.8381 0.1279 6.9911

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1325.40010922 Eh

Energy Value Units
HF -1325.4001092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5859 3.7042 0.6007 3.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6995 -165.8184 -143.0304 -4.6956 0.1884 6.9056

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