GENERAL INFO

Title: prometon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403085
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19N5O
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

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

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Energies

Energy Value Units
SCF Done: -741.807004307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4803 -2.3761 0.2578 3.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6853 -87.6246 -99.7141 -8.3933 -0.6602 0.9516

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Energies

Energy Value Units
SCF Done: -741.807004307 Eh
Zero-point correction 0.299463 Eh
Thermal correction to Energy 0.317135 Eh
Thermal correction to Enthalpy 0.318079 Eh
Thermal correction to Gibbs Free Energy 0.253198 Eh
Sum of electronic and zero-point Energies -741.507541 Eh
Sum of electronic and thermal Energies -741.489870 Eh
Sum of electronic and thermal Enthalpies -741.488926 Eh
Sum of electronic and thermal Free Energies -741.553806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4803 -2.3761 0.2578 3.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6853 -87.6246 -99.7141 -8.3933 -0.6602 0.9516

JOB |

Energies

Energy Value Units
SCF Done: -741.807004307 Eh

Energy Value Units
HF -741.8070043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4803 -2.3761 0.2578 3.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6853 -87.6247 -99.7141 -8.3933 -0.6602 0.9516

JOB |

Energies

Energy Value Units
SCF Done: -741.807004307 Eh

Energy Value Units
HF -741.8070043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4803 -2.3761 0.2578 3.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6853 -87.6247 -99.7141 -8.3933 -0.6602 0.9516

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -741.858088182 Eh

Energy Value Units
HF -741.8580882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3605 -2.3428 0.2231 3.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5415 -87.5064 -99.4777 -7.9781 -0.6701 0.9663

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