GENERAL INFO

Title: prometon_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403083
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

JOB |

Energies

Energy Value Units
SCF Done: -741.807506855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6668 4.2781 -0.1219 4.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8731 -97.3987 -99.7306 -4.1112 0.1489 0.3877

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Energies

Energy Value Units
SCF Done: -741.807506854 Eh
Zero-point correction 0.299373 Eh
Thermal correction to Energy 0.317083 Eh
Thermal correction to Enthalpy 0.318027 Eh
Thermal correction to Gibbs Free Energy 0.252938 Eh
Sum of electronic and zero-point Energies -741.508134 Eh
Sum of electronic and thermal Energies -741.490424 Eh
Sum of electronic and thermal Enthalpies -741.489480 Eh
Sum of electronic and thermal Free Energies -741.554569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6668 4.2781 -0.1219 4.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8731 -97.3987 -99.7306 -4.1112 0.1489 0.3877

JOB |

Energies

Energy Value Units
SCF Done: -741.807506854 Eh

Energy Value Units
HF -741.8075069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6668 4.2781 -0.1219 4.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8731 -97.3987 -99.7306 -4.1112 0.1489 0.3877

JOB |

Energies

Energy Value Units
SCF Done: -741.807506854 Eh

Energy Value Units
HF -741.8075069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6668 4.2781 -0.1219 4.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8731 -97.3987 -99.7306 -4.1112 0.1489 0.3877

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -741.858599753 Eh

Energy Value Units
HF -741.8585998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7073 4.1383 -0.1159 4.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1820 -96.6923 -99.4862 -4.1087 0.1767 0.3370

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