GENERAL INFO

Title: polyoxin_CONF220_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467091
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

JOB |

Energies

Energy Value Units
SCF Done: -1914.79562519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3010 -2.3174 0.4722 5.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.2025 -256.5196 -223.5223 -2.1157 -3.3906 -3.6359

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Energies

Energy Value Units
SCF Done: -1914.79562519 Eh
Zero-point correction 0.461167 Eh
Thermal correction to Energy 0.493437 Eh
Thermal correction to Enthalpy 0.494382 Eh
Thermal correction to Gibbs Free Energy 0.398134 Eh
Sum of electronic and zero-point Energies -1914.334458 Eh
Sum of electronic and thermal Energies -1914.302188 Eh
Sum of electronic and thermal Enthalpies -1914.301244 Eh
Sum of electronic and thermal Free Energies -1914.397491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3010 -2.3174 0.4722 5.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.2024 -256.5196 -223.5223 -2.1157 -3.3906 -3.6359

JOB |

Energies

Energy Value Units
SCF Done: -1914.79562519 Eh

Energy Value Units
HF -1914.7956252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3010 -2.3174 0.4722 5.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.2025 -256.5196 -223.5223 -2.1157 -3.3906 -3.6359

JOB |

Energies

Energy Value Units
SCF Done: -1914.79562519 Eh

Energy Value Units
HF -1914.7956252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3010 -2.3174 0.4722 5.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.2025 -256.5196 -223.5223 -2.1157 -3.3906 -3.6359

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1914.91908454 Eh

Energy Value Units
HF -1914.9190845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1771 -2.1995 0.5568 5.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.1315 -255.4365 -222.2369 -2.0714 -3.4603 -3.4279

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