GENERAL INFO

Title: blasticidin-S_CONF112_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446263
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H27N8O5
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1478.66993723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.4407 -2.9442 1.5560 22.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6707 -145.8857 -165.4818 -40.1465 -65.9894 -14.7220

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Energies

Energy Value Units
SCF Done: -1478.66993723 Eh
Zero-point correction 0.473996 Eh
Thermal correction to Energy 0.502828 Eh
Thermal correction to Enthalpy 0.503772 Eh
Thermal correction to Gibbs Free Energy 0.414518 Eh
Sum of electronic and zero-point Energies -1478.195941 Eh
Sum of electronic and thermal Energies -1478.167110 Eh
Sum of electronic and thermal Enthalpies -1478.166165 Eh
Sum of electronic and thermal Free Energies -1478.255419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.4407 -2.9442 1.5560 22.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6707 -145.8857 -165.4818 -40.1465 -65.9894 -14.7220

JOB |

Energies

Energy Value Units
SCF Done: -1478.66993723 Eh

Energy Value Units
HF -1478.6699372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.4407 -2.9442 1.5560 22.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6707 -145.8857 -165.4818 -40.1465 -65.9894 -14.7220

JOB |

Energies

Energy Value Units
SCF Done: -1478.66993723 Eh

Energy Value Units
HF -1478.6699372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.4407 -2.9442 1.5560 22.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6707 -145.8857 -165.4818 -40.1465 -65.9894 -14.7220

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1478.76798054 Eh

Energy Value Units
HF -1478.7679805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.3517 -3.0910 1.4722 22.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9056 -145.4889 -165.0111 -39.7297 -65.4627 -14.5342

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