GENERAL INFO

Title: polyoxin_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399562
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: -1915.30066813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4097 1.7325 0.2935 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9946 -196.2773 -225.0400 9.2264 10.5730 -1.4068

JOB |

Energies

Energy Value Units
SCF Done: -1915.30066813 Eh
Zero-point correction 0.473291 Eh
Thermal correction to Energy 0.506364 Eh
Thermal correction to Enthalpy 0.507308 Eh
Thermal correction to Gibbs Free Energy 0.409926 Eh
Sum of electronic and zero-point Energies -1914.827377 Eh
Sum of electronic and thermal Energies -1914.794305 Eh
Sum of electronic and thermal Enthalpies -1914.793360 Eh
Sum of electronic and thermal Free Energies -1914.890743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4097 1.7325 0.2935 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9946 -196.2773 -225.0400 9.2264 10.5730 -1.4068

JOB |

Energies

Energy Value Units
SCF Done: -1915.30066813 Eh

Energy Value Units
HF -1915.3006681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4097 1.7325 0.2935 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9946 -196.2773 -225.0400 9.2264 10.5730 -1.4068

JOB |

Energies

Energy Value Units
SCF Done: -1915.30066813 Eh

Energy Value Units
HF -1915.3006681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4097 1.7325 0.2935 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9946 -196.2773 -225.0400 9.2264 10.5730 -1.4068

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1915.42567062 Eh

Energy Value Units
HF -1915.4256706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4656 1.5863 0.3503 2.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0478 -195.7321 -223.5471 8.8059 10.4740 -1.4808

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