GENERAL INFO

Title: polyoxin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399560
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: -1915.30145355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5812 2.6166 1.9155 6.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2529 -199.0253 -214.3994 6.9096 7.1473 -3.5090

JOB |

Energies

Energy Value Units
SCF Done: -1915.30145355 Eh
Zero-point correction 0.473874 Eh
Thermal correction to Energy 0.506694 Eh
Thermal correction to Enthalpy 0.507639 Eh
Thermal correction to Gibbs Free Energy 0.410494 Eh
Sum of electronic and zero-point Energies -1914.827579 Eh
Sum of electronic and thermal Energies -1914.794759 Eh
Sum of electronic and thermal Enthalpies -1914.793815 Eh
Sum of electronic and thermal Free Energies -1914.890959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5812 2.6166 1.9155 6.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2529 -199.0253 -214.3994 6.9096 7.1473 -3.5090

JOB |

Energies

Energy Value Units
SCF Done: -1915.30145355 Eh

Energy Value Units
HF -1915.3014536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5812 2.6166 1.9155 6.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2529 -199.0253 -214.3994 6.9096 7.1473 -3.5090

JOB |

Energies

Energy Value Units
SCF Done: -1915.30145355 Eh

Energy Value Units
HF -1915.3014536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5812 2.6166 1.9155 6.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2529 -199.0253 -214.3994 6.9096 7.1473 -3.5090

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1915.42574097 Eh

Energy Value Units
HF -1915.425741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5209 2.5303 1.9547 6.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4855 -198.3771 -212.9425 6.3665 7.1203 -3.3242

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