GENERAL INFO

Title: polyoxin_CONF157_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467124
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: -1914.79882846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3475 -2.6410 -0.2839 5.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5136 -257.1291 -219.5176 -2.9697 5.5283 3.7528

JOB |

Energies

Energy Value Units
SCF Done: -1914.79882846 Eh
Zero-point correction 0.460732 Eh
Thermal correction to Energy 0.493001 Eh
Thermal correction to Enthalpy 0.493945 Eh
Thermal correction to Gibbs Free Energy 0.397535 Eh
Sum of electronic and zero-point Energies -1914.338096 Eh
Sum of electronic and thermal Energies -1914.305827 Eh
Sum of electronic and thermal Enthalpies -1914.304883 Eh
Sum of electronic and thermal Free Energies -1914.401293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3475 -2.6410 -0.2839 5.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5136 -257.1291 -219.5176 -2.9697 5.5283 3.7528

JOB |

Energies

Energy Value Units
SCF Done: -1914.79882846 Eh

Energy Value Units
HF -1914.7988285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3475 -2.6410 -0.2839 5.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5136 -257.1291 -219.5176 -2.9697 5.5283 3.7528

JOB |

Energies

Energy Value Units
SCF Done: -1914.79882846 Eh

Energy Value Units
HF -1914.7988285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3475 -2.6410 -0.2839 5.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5136 -257.1291 -219.5176 -2.9697 5.5283 3.7528

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1914.92094542 Eh

Energy Value Units
HF -1914.9209454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3006 -2.5450 -0.2904 5.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.0125 -256.0251 -218.2033 -2.7377 5.7535 3.7247

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