GENERAL INFO

Title: iprovalicarb_CONF520_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399578
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1038.39869563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4230 2.8372 -8.6956 9.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3515 -138.2475 -146.1692 -0.8296 12.7054 3.1195

JOB |

Energies

Energy Value Units
SCF Done: -1038.39869563 Eh
Zero-point correction 0.439371 Eh
Thermal correction to Energy 0.464800 Eh
Thermal correction to Enthalpy 0.465744 Eh
Thermal correction to Gibbs Free Energy 0.382854 Eh
Sum of electronic and zero-point Energies -1037.959324 Eh
Sum of electronic and thermal Energies -1037.933896 Eh
Sum of electronic and thermal Enthalpies -1037.932952 Eh
Sum of electronic and thermal Free Energies -1038.015841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4230 2.8372 -8.6956 9.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3515 -138.2475 -146.1692 -0.8296 12.7054 3.1195

JOB |

Energies

Energy Value Units
SCF Done: -1038.39869563 Eh

Energy Value Units
HF -1038.3986956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4230 2.8372 -8.6956 9.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3515 -138.2475 -146.1692 -0.8296 12.7054 3.1195

JOB |

Energies

Energy Value Units
SCF Done: -1038.39869563 Eh

Energy Value Units
HF -1038.3986956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4230 2.8372 -8.6956 9.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3515 -138.2475 -146.1692 -0.8296 12.7054 3.1195

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1038.46561865 Eh

Energy Value Units
HF -1038.4656186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3722 2.8287 -8.7088 9.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5364 -137.9122 -145.9003 -1.0446 12.6146 2.9810

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