GENERAL INFO

Title: prometon_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403084
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: -741.807506855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6596 4.2777 -0.1227 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8603 -97.4085 -99.7347 4.0741 -0.1340 0.4085

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Energies

Energy Value Units
SCF Done: -741.807506855 Eh
Zero-point correction 0.299378 Eh
Thermal correction to Energy 0.317086 Eh
Thermal correction to Enthalpy 0.318030 Eh
Thermal correction to Gibbs Free Energy 0.252972 Eh
Sum of electronic and zero-point Energies -741.508129 Eh
Sum of electronic and thermal Energies -741.490421 Eh
Sum of electronic and thermal Enthalpies -741.489477 Eh
Sum of electronic and thermal Free Energies -741.554534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6596 4.2777 -0.1227 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8603 -97.4085 -99.7347 4.0742 -0.1340 0.4085

JOB |

Energies

Energy Value Units
SCF Done: -741.807506855 Eh

Energy Value Units
HF -741.8075069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6596 4.2777 -0.1227 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8603 -97.4085 -99.7347 4.0741 -0.1340 0.4085

JOB |

Energies

Energy Value Units
SCF Done: -741.807506855 Eh

Energy Value Units
HF -741.8075069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6596 4.2777 -0.1227 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8603 -97.4085 -99.7347 4.0741 -0.1340 0.4085

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -741.858599399 Eh

Energy Value Units
HF -741.8585994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7002 4.1380 -0.1166 4.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1691 -96.7023 -99.4902 4.0734 -0.1626 0.3570

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