GENERAL INFO

Title: desmedipham_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245535
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16N2O4
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: -1030.13587178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7103 1.4543 -1.6453 3.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0118 -115.4577 -127.1177 -1.5755 -13.7723 -1.1760

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Energies

Energy Value Units
SCF Done: -1030.13587178 Eh
Zero-point correction 0.299312 Eh
Thermal correction to Energy 0.319475 Eh
Thermal correction to Enthalpy 0.320419 Eh
Thermal correction to Gibbs Free Energy 0.245698 Eh
Sum of electronic and zero-point Energies -1029.836560 Eh
Sum of electronic and thermal Energies -1029.816397 Eh
Sum of electronic and thermal Enthalpies -1029.815452 Eh
Sum of electronic and thermal Free Energies -1029.890174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7103 1.4543 -1.6453 3.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0118 -115.4577 -127.1177 -1.5755 -13.7723 -1.1760

JOB |

Energies

Energy Value Units
SCF Done: -1030.13587178 Eh

Energy Value Units
HF -1030.1358718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7103 1.4543 -1.6453 3.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0118 -115.4577 -127.1177 -1.5755 -13.7723 -1.1760

JOB |

Energies

Energy Value Units
SCF Done: -1030.13587178 Eh

Energy Value Units
HF -1030.1358718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7103 1.4543 -1.6453 3.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0118 -115.4577 -127.1177 -1.5755 -13.7723 -1.1760

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1030.20864207 Eh

Energy Value Units
HF -1030.2086421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7737 1.4953 -1.6849 3.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1235 -115.6787 -126.7205 -1.4095 -13.8803 -1.3571

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