GENERAL INFO

Title: iprovalicarb_CONF392_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399586
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H28N2O3
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: -1038.40385881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1049 3.1986 5.6710 7.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1160 -137.8716 -144.1285 -2.6939 0.7920 -7.8335

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Energies

Energy Value Units
SCF Done: -1038.40385881 Eh
Zero-point correction 0.439157 Eh
Thermal correction to Energy 0.464890 Eh
Thermal correction to Enthalpy 0.465834 Eh
Thermal correction to Gibbs Free Energy 0.380139 Eh
Sum of electronic and zero-point Energies -1037.964702 Eh
Sum of electronic and thermal Energies -1037.938969 Eh
Sum of electronic and thermal Enthalpies -1037.938025 Eh
Sum of electronic and thermal Free Energies -1038.023720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1049 3.1986 5.6710 7.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1160 -137.8716 -144.1285 -2.6939 0.7920 -7.8335

JOB |

Energies

Energy Value Units
SCF Done: -1038.40385881 Eh

Energy Value Units
HF -1038.4038588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1049 3.1986 5.6710 7.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1160 -137.8716 -144.1285 -2.6939 0.7920 -7.8335

JOB |

Energies

Energy Value Units
SCF Done: -1038.40385881 Eh

Energy Value Units
HF -1038.4038588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1049 3.1986 5.6710 7.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1160 -137.8716 -144.1285 -2.6939 0.7920 -7.8335

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1038.47117331 Eh

Energy Value Units
HF -1038.4711733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1518 3.1307 5.6590 7.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1098 -137.9003 -143.7732 -2.5964 0.8987 -7.6095

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