GENERAL INFO

Title: polyoxin_CONF56_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467135
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H24N5O13
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: -1 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: -1914.91366481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3838 3.2079 -2.9101 4.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5534 -251.6460 -254.8938 -0.9251 6.9136 -23.0083

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Energies

Energy Value Units
SCF Done: -1914.91366481 Eh
Zero-point correction 0.457100 Eh
Thermal correction to Energy 0.491088 Eh
Thermal correction to Enthalpy 0.492032 Eh
Thermal correction to Gibbs Free Energy 0.391849 Eh
Sum of electronic and zero-point Energies -1914.456565 Eh
Sum of electronic and thermal Energies -1914.422577 Eh
Sum of electronic and thermal Enthalpies -1914.421633 Eh
Sum of electronic and thermal Free Energies -1914.521816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3838 3.2079 -2.9101 4.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5534 -251.6460 -254.8938 -0.9251 6.9136 -23.0083

JOB |

Energies

Energy Value Units
SCF Done: -1914.91366481 Eh

Energy Value Units
HF -1914.9136648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3838 3.2079 -2.9101 4.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5534 -251.6460 -254.8938 -0.9251 6.9136 -23.0083

JOB |

Energies

Energy Value Units
SCF Done: -1914.91366481 Eh

Energy Value Units
HF -1914.9136648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3838 3.2079 -2.9101 4.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5534 -251.6460 -254.8938 -0.9251 6.9136 -23.0083

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1915.03134636 Eh

Energy Value Units
HF -1915.0313464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3308 3.0398 -2.9278 4.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.5147 -250.6104 -253.4122 -1.6845 6.5974 -23.1915

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