GENERAL INFO

Title: polyoxin_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399549
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: -1915.36685742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9240 1.4303 -0.1433 5.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9587 -192.4633 -235.7663 9.1346 15.7979 -1.1907

JOB |

Energies

Energy Value Units
SCF Done: -1915.36685742 Eh
Zero-point correction 0.470273 Eh
Thermal correction to Energy 0.504111 Eh
Thermal correction to Enthalpy 0.505055 Eh
Thermal correction to Gibbs Free Energy 0.405346 Eh
Sum of electronic and zero-point Energies -1914.896584 Eh
Sum of electronic and thermal Energies -1914.862747 Eh
Sum of electronic and thermal Enthalpies -1914.861803 Eh
Sum of electronic and thermal Free Energies -1914.961511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9240 1.4303 -0.1433 5.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9587 -192.4633 -235.7663 9.1346 15.7979 -1.1907

JOB |

Energies

Energy Value Units
SCF Done: -1915.36685742 Eh

Energy Value Units
HF -1915.3668574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9240 1.4303 -0.1433 5.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9587 -192.4633 -235.7663 9.1346 15.7979 -1.1907

JOB |

Energies

Energy Value Units
SCF Done: -1915.36685742 Eh

Energy Value Units
HF -1915.3668574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9240 1.4303 -0.1433 5.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9587 -192.4633 -235.7663 9.1346 15.7979 -1.1907

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1915.48643650 Eh

Energy Value Units
HF -1915.4864365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9641 1.2329 -0.0601 5.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5569 -191.9829 -234.3889 8.7130 15.6205 -1.3674

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