GENERAL INFO

Title: polyoxin_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399559
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H25N5O13
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1915.30066817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4199 1.7232 0.2944 2.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0328 -196.2744 -225.0485 9.2184 10.5800 -1.3811

JOB |

Energies

Energy Value Units
SCF Done: -1915.30066817 Eh
Zero-point correction 0.473288 Eh
Thermal correction to Energy 0.506363 Eh
Thermal correction to Enthalpy 0.507307 Eh
Thermal correction to Gibbs Free Energy 0.409913 Eh
Sum of electronic and zero-point Energies -1914.827381 Eh
Sum of electronic and thermal Energies -1914.794305 Eh
Sum of electronic and thermal Enthalpies -1914.793361 Eh
Sum of electronic and thermal Free Energies -1914.890755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4199 1.7232 0.2944 2.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0328 -196.2744 -225.0485 9.2185 10.5800 -1.3811

JOB |

Energies

Energy Value Units
SCF Done: -1915.30066817 Eh

Energy Value Units
HF -1915.3006682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4199 1.7232 0.2944 2.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0328 -196.2744 -225.0485 9.2184 10.5800 -1.3811

JOB |

Energies

Energy Value Units
SCF Done: -1915.30066817 Eh

Energy Value Units
HF -1915.3006682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4199 1.7232 0.2944 2.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0328 -196.2744 -225.0485 9.2184 10.5800 -1.3811

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1915.42567603 Eh

Energy Value Units
HF -1915.425676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4750 1.5776 0.3512 2.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0821 -195.7282 -223.5554 8.7974 10.4813 -1.4561

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