GENERAL INFO

Title: polyoxin_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399550
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: -1915.36687078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0452 2.8498 -1.7032 3.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2099 -197.4545 -243.7690 7.9418 3.7603 5.4877

JOB |

Energies

Energy Value Units
SCF Done: -1915.36687078 Eh
Zero-point correction 0.469153 Eh
Thermal correction to Energy 0.503344 Eh
Thermal correction to Enthalpy 0.504288 Eh
Thermal correction to Gibbs Free Energy 0.403276 Eh
Sum of electronic and zero-point Energies -1914.897717 Eh
Sum of electronic and thermal Energies -1914.863527 Eh
Sum of electronic and thermal Enthalpies -1914.862582 Eh
Sum of electronic and thermal Free Energies -1914.963595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0452 2.8498 -1.7032 3.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2099 -197.4545 -243.7690 7.9418 3.7603 5.4877

JOB |

Energies

Energy Value Units
SCF Done: -1915.36687078 Eh

Energy Value Units
HF -1915.3668708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0452 2.8498 -1.7032 3.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2099 -197.4545 -243.7690 7.9418 3.7603 5.4877

JOB |

Energies

Energy Value Units
SCF Done: -1915.36687078 Eh

Energy Value Units
HF -1915.3668708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0452 2.8498 -1.7032 3.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2099 -197.4545 -243.7690 7.9418 3.7603 5.4877

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1915.48689175 Eh

Energy Value Units
HF -1915.4868917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1790 2.5846 -1.5354 3.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2578 -196.9647 -241.8301 7.6531 4.0338 5.0630

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