GENERAL INFO

Title: iprovalicarb_CONF518_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399579
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: -1038.39869562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4228 2.8366 -8.6956 9.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3520 -138.2512 -146.1682 -0.8282 12.7056 3.1197

JOB |

Energies

Energy Value Units
SCF Done: -1038.39869562 Eh
Zero-point correction 0.439370 Eh
Thermal correction to Energy 0.464800 Eh
Thermal correction to Enthalpy 0.465744 Eh
Thermal correction to Gibbs Free Energy 0.382830 Eh
Sum of electronic and zero-point Energies -1037.959326 Eh
Sum of electronic and thermal Energies -1037.933895 Eh
Sum of electronic and thermal Enthalpies -1037.932951 Eh
Sum of electronic and thermal Free Energies -1038.015865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4228 2.8366 -8.6956 9.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3520 -138.2512 -146.1682 -0.8282 12.7056 3.1197

JOB |

Energies

Energy Value Units
SCF Done: -1038.39869562 Eh

Energy Value Units
HF -1038.3986956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4228 2.8366 -8.6956 9.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3520 -138.2512 -146.1682 -0.8282 12.7056 3.1197

JOB |

Energies

Energy Value Units
SCF Done: -1038.39869562 Eh

Energy Value Units
HF -1038.3986956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4228 2.8366 -8.6956 9.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3520 -138.2512 -146.1682 -0.8282 12.7056 3.1197

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1038.46561895 Eh

Energy Value Units
HF -1038.4656189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3720 2.8282 -8.7088 9.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5370 -137.9158 -145.8993 -1.0433 12.6148 2.9813

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