GENERAL INFO

Title: iprovalicarb_CONF106_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399587
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: -1038.40520493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2392 -1.1090 -2.1600 2.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9284 -141.1108 -153.8719 2.8002 11.0201 11.7434

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Energies

Energy Value Units
SCF Done: -1038.40520493 Eh
Zero-point correction 0.439483 Eh
Thermal correction to Energy 0.464928 Eh
Thermal correction to Enthalpy 0.465872 Eh
Thermal correction to Gibbs Free Energy 0.383383 Eh
Sum of electronic and zero-point Energies -1037.965722 Eh
Sum of electronic and thermal Energies -1037.940277 Eh
Sum of electronic and thermal Enthalpies -1037.939333 Eh
Sum of electronic and thermal Free Energies -1038.021822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2392 -1.1090 -2.1600 2.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9284 -141.1107 -153.8719 2.8002 11.0201 11.7434

JOB |

Energies

Energy Value Units
SCF Done: -1038.40520493 Eh

Energy Value Units
HF -1038.4052049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2392 -1.1090 -2.1600 2.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9284 -141.1108 -153.8719 2.8002 11.0201 11.7434

JOB |

Energies

Energy Value Units
SCF Done: -1038.40520493 Eh

Energy Value Units
HF -1038.4052049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2392 -1.1090 -2.1600 2.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9284 -141.1108 -153.8719 2.8002 11.0201 11.7434

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1038.47242715 Eh

Energy Value Units
HF -1038.4724271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2713 -1.1336 -2.1092 2.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0540 -140.9753 -153.5852 2.5605 10.8994 11.8126

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