GENERAL INFO

Title: desmedipham_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403177
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: -1030.13542125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8380 0.9823 -2.0182 3.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2890 -116.2193 -125.7890 4.5670 13.3575 -0.0592

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Energies

Energy Value Units
SCF Done: -1030.13542125 Eh
Zero-point correction 0.299493 Eh
Thermal correction to Energy 0.319528 Eh
Thermal correction to Enthalpy 0.320473 Eh
Thermal correction to Gibbs Free Energy 0.246219 Eh
Sum of electronic and zero-point Energies -1029.835928 Eh
Sum of electronic and thermal Energies -1029.815893 Eh
Sum of electronic and thermal Enthalpies -1029.814949 Eh
Sum of electronic and thermal Free Energies -1029.889203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8380 0.9824 -2.0182 3.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2890 -116.2193 -125.7890 4.5670 13.3575 -0.0592

JOB |

Energies

Energy Value Units
SCF Done: -1030.13542125 Eh

Energy Value Units
HF -1030.1354212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8380 0.9824 -2.0182 3.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2890 -116.2193 -125.7890 4.5670 13.3575 -0.0592

JOB |

Energies

Energy Value Units
SCF Done: -1030.13542125 Eh

Energy Value Units
HF -1030.1354212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8380 0.9824 -2.0182 3.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2890 -116.2193 -125.7890 4.5670 13.3575 -0.0592

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1030.20817481 Eh

Energy Value Units
HF -1030.2081748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9021 1.0111 -2.0542 3.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4993 -116.4676 -125.3529 4.4603 13.5391 -0.2191

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