GENERAL INFO

Title: polyoxin_CONF162_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467089
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: -1914.79882842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3478 -2.6442 -0.2832 5.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5235 -257.1168 -219.5268 -2.9746 5.5260 3.7488

JOB |

Energies

Energy Value Units
SCF Done: -1914.79882842 Eh
Zero-point correction 0.460732 Eh
Thermal correction to Energy 0.493002 Eh
Thermal correction to Enthalpy 0.493946 Eh
Thermal correction to Gibbs Free Energy 0.397530 Eh
Sum of electronic and zero-point Energies -1914.338097 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 -1914.401299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3478 -2.6442 -0.2832 5.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5235 -257.1168 -219.5268 -2.9746 5.5260 3.7488

JOB |

Energies

Energy Value Units
SCF Done: -1914.79882842 Eh

Energy Value Units
HF -1914.7988284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3478 -2.6442 -0.2832 5.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5235 -257.1168 -219.5268 -2.9746 5.5260 3.7488

JOB |

Energies

Energy Value Units
SCF Done: -1914.79882842 Eh

Energy Value Units
HF -1914.7988284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3478 -2.6442 -0.2832 5.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5235 -257.1168 -219.5268 -2.9746 5.5260 3.7488

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1914.92094902 Eh

Energy Value Units
HF -1914.920949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3008 -2.5482 -0.2898 5.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.0221 -256.0134 -218.2120 -2.7421 5.7515 3.7206

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