GENERAL INFO

Title: polyoxin_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399553
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H25N5O13
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: -1915.36695386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7179 1.1939 -1.9633 2.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5995 -206.4726 -238.4886 4.0548 6.3456 8.3622

JOB |

Energies

Energy Value Units
SCF Done: -1915.36695386 Eh
Zero-point correction 0.469344 Eh
Thermal correction to Energy 0.503369 Eh
Thermal correction to Enthalpy 0.504314 Eh
Thermal correction to Gibbs Free Energy 0.403483 Eh
Sum of electronic and zero-point Energies -1914.897610 Eh
Sum of electronic and thermal Energies -1914.863585 Eh
Sum of electronic and thermal Enthalpies -1914.862640 Eh
Sum of electronic and thermal Free Energies -1914.963471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7179 1.1939 -1.9633 2.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5995 -206.4726 -238.4886 4.0548 6.3456 8.3622

JOB |

Energies

Energy Value Units
SCF Done: -1915.36695386 Eh

Energy Value Units
HF -1915.3669539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7179 1.1939 -1.9633 2.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5994 -206.4726 -238.4886 4.0548 6.3456 8.3622

JOB |

Energies

Energy Value Units
SCF Done: -1915.36695386 Eh

Energy Value Units
HF -1915.3669539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7179 1.1939 -1.9633 2.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5994 -206.4726 -238.4886 4.0548 6.3456 8.3622

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1915.48705642 Eh

Energy Value Units
HF -1915.4870564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8926 0.9877 -1.7720 2.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6770 -205.6677 -236.6413 3.9632 6.5197 7.8491

Report data Creative Commons License
This HTML file Creative Commons License