GENERAL INFO

Title: polyoxin_CONF209_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467126
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: -1914.79407551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8261 -1.2212 -4.1394 5.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.7042 -258.7977 -227.4238 9.5794 2.9204 6.8495

JOB |

Energies

Energy Value Units
SCF Done: -1914.79407551 Eh
Zero-point correction 0.460087 Eh
Thermal correction to Energy 0.492922 Eh
Thermal correction to Enthalpy 0.493866 Eh
Thermal correction to Gibbs Free Energy 0.395064 Eh
Sum of electronic and zero-point Energies -1914.333988 Eh
Sum of electronic and thermal Energies -1914.301154 Eh
Sum of electronic and thermal Enthalpies -1914.300210 Eh
Sum of electronic and thermal Free Energies -1914.399011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8261 -1.2212 -4.1394 5.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.7042 -258.7977 -227.4238 9.5794 2.9204 6.8495

JOB |

Energies

Energy Value Units
SCF Done: -1914.79407551 Eh

Energy Value Units
HF -1914.7940755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8261 -1.2212 -4.1394 5.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.7042 -258.7977 -227.4238 9.5794 2.9204 6.8495

JOB |

Energies

Energy Value Units
SCF Done: -1914.79407551 Eh

Energy Value Units
HF -1914.7940755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8261 -1.2212 -4.1394 5.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.7042 -258.7977 -227.4238 9.5794 2.9204 6.8495

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1914.91645716 Eh

Energy Value Units
HF -1914.9164572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6536 -1.1690 -4.2495 5.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.9295 -257.6742 -226.2304 8.8231 3.2184 6.6100

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