GENERAL INFO

Title: polyoxin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399551
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: -1915.36823679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4910 -3.9730 0.8461 7.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2311 -202.0520 -209.3200 -0.7497 -12.9014 13.6620

JOB |

Energies

Energy Value Units
SCF Done: -1915.36823679 Eh
Zero-point correction 0.469705 Eh
Thermal correction to Energy 0.503565 Eh
Thermal correction to Enthalpy 0.504509 Eh
Thermal correction to Gibbs Free Energy 0.404963 Eh
Sum of electronic and zero-point Energies -1914.898532 Eh
Sum of electronic and thermal Energies -1914.864672 Eh
Sum of electronic and thermal Enthalpies -1914.863728 Eh
Sum of electronic and thermal Free Energies -1914.963274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4910 -3.9730 0.8461 7.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2311 -202.0520 -209.3200 -0.7498 -12.9014 13.6620

JOB |

Energies

Energy Value Units
SCF Done: -1915.36823678 Eh

Energy Value Units
HF -1915.3682368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4910 -3.9730 0.8461 7.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2311 -202.0520 -209.3200 -0.7498 -12.9014 13.6620

JOB |

Energies

Energy Value Units
SCF Done: -1915.36823678 Eh

Energy Value Units
HF -1915.3682368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4910 -3.9730 0.8461 7.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2311 -202.0520 -209.3200 -0.7498 -12.9014 13.6620

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1915.48736923 Eh

Energy Value Units
HF -1915.4873692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5943 -3.8855 0.9847 7.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.5947 -201.4523 -207.9965 -1.2259 -12.8130 13.2425

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