GENERAL INFO

Title: polyoxin_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399561
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: -1915.30395172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7882 -3.3507 1.0460 5.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1303 -195.1668 -211.1313 0.9352 -10.1322 8.0514

JOB |

Energies

Energy Value Units
SCF Done: -1915.30395172 Eh
Zero-point correction 0.473883 Eh
Thermal correction to Energy 0.506540 Eh
Thermal correction to Enthalpy 0.507484 Eh
Thermal correction to Gibbs Free Energy 0.411063 Eh
Sum of electronic and zero-point Energies -1914.830069 Eh
Sum of electronic and thermal Energies -1914.797412 Eh
Sum of electronic and thermal Enthalpies -1914.796468 Eh
Sum of electronic and thermal Free Energies -1914.892888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7882 -3.3507 1.0460 5.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1303 -195.1668 -211.1313 0.9352 -10.1323 8.0514

JOB |

Energies

Energy Value Units
SCF Done: -1915.30395172 Eh

Energy Value Units
HF -1915.3039517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7882 -3.3507 1.0460 5.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1303 -195.1668 -211.1313 0.9352 -10.1323 8.0514

JOB |

Energies

Energy Value Units
SCF Done: -1915.30395173 Eh

Energy Value Units
HF -1915.3039517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7882 -3.3507 1.0460 5.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1303 -195.1668 -211.1313 0.9352 -10.1323 8.0514

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1915.42797318 Eh

Energy Value Units
HF -1915.4279732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7989 -3.2238 1.1232 5.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3395 -194.7173 -209.7107 0.6314 -9.9678 7.6895

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