GENERAL INFO

Title: iprovalicarb_CONF369_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399580
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: -1038.39766523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7788 4.4535 6.5206 8.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5915 -136.3408 -145.0662 -2.1309 3.8894 -6.0816

JOB |

Energies

Energy Value Units
SCF Done: -1038.39766523 Eh
Zero-point correction 0.439122 Eh
Thermal correction to Energy 0.464839 Eh
Thermal correction to Enthalpy 0.465783 Eh
Thermal correction to Gibbs Free Energy 0.379781 Eh
Sum of electronic and zero-point Energies -1037.958543 Eh
Sum of electronic and thermal Energies -1037.932826 Eh
Sum of electronic and thermal Enthalpies -1037.931882 Eh
Sum of electronic and thermal Free Energies -1038.017884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7788 4.4535 6.5207 8.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5915 -136.3408 -145.0662 -2.1309 3.8894 -6.0816

JOB |

Energies

Energy Value Units
SCF Done: -1038.39766523 Eh

Energy Value Units
HF -1038.3976652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7788 4.4535 6.5206 8.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5915 -136.3408 -145.0662 -2.1309 3.8894 -6.0816

JOB |

Energies

Energy Value Units
SCF Done: -1038.39766523 Eh

Energy Value Units
HF -1038.3976652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7788 4.4535 6.5206 8.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5915 -136.3408 -145.0662 -2.1309 3.8894 -6.0816

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1038.46460489 Eh

Energy Value Units
HF -1038.4646049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8353 4.3896 6.5325 8.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4699 -136.3786 -144.7131 -1.9157 3.8786 -5.9728

Report data Creative Commons License
This HTML file Creative Commons License