GENERAL INFO

Title: iprovalicarb_CONF402_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399585
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

JOB |

Energies

Energy Value Units
SCF Done: -1038.40426405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6386 3.4957 6.4569 7.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9027 -143.3655 -145.7064 1.7363 7.9566 -7.0694

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Energies

Energy Value Units
SCF Done: -1038.40426405 Eh
Zero-point correction 0.439215 Eh
Thermal correction to Energy 0.464882 Eh
Thermal correction to Enthalpy 0.465826 Eh
Thermal correction to Gibbs Free Energy 0.380840 Eh
Sum of electronic and zero-point Energies -1037.965049 Eh
Sum of electronic and thermal Energies -1037.939382 Eh
Sum of electronic and thermal Enthalpies -1037.938438 Eh
Sum of electronic and thermal Free Energies -1038.023424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6386 3.4957 6.4569 7.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9026 -143.3655 -145.7064 1.7363 7.9566 -7.0694

JOB |

Energies

Energy Value Units
SCF Done: -1038.40426405 Eh

Energy Value Units
HF -1038.404264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6386 3.4957 6.4569 7.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9027 -143.3655 -145.7064 1.7363 7.9566 -7.0694

JOB |

Energies

Energy Value Units
SCF Done: -1038.40426405 Eh

Energy Value Units
HF -1038.404264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6386 3.4957 6.4569 7.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9027 -143.3655 -145.7064 1.7363 7.9566 -7.0694

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1038.47151568 Eh

Energy Value Units
HF -1038.4715157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5701 3.4612 6.4462 7.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9156 -143.0017 -145.4726 2.0090 7.9576 -6.8093

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