GENERAL INFO

Title: prometon_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403081
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: -741.807566516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7498 4.2669 0.0389 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1347 -97.3120 -99.5967 4.5488 1.1542 -0.8700

JOB |

Energies

Energy Value Units
SCF Done: -741.807566516 Eh
Zero-point correction 0.299368 Eh
Thermal correction to Energy 0.317087 Eh
Thermal correction to Enthalpy 0.318031 Eh
Thermal correction to Gibbs Free Energy 0.253018 Eh
Sum of electronic and zero-point Energies -741.508198 Eh
Sum of electronic and thermal Energies -741.490480 Eh
Sum of electronic and thermal Enthalpies -741.489536 Eh
Sum of electronic and thermal Free Energies -741.554549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7498 4.2669 0.0389 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1347 -97.3120 -99.5967 4.5488 1.1542 -0.8700

JOB |

Energies

Energy Value Units
SCF Done: -741.807566516 Eh

Energy Value Units
HF -741.8075665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7498 4.2669 0.0389 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1347 -97.3120 -99.5967 4.5488 1.1542 -0.8700

JOB |

Energies

Energy Value Units
SCF Done: -741.807566516 Eh

Energy Value Units
HF -741.8075665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7498 4.2669 0.0389 4.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1347 -97.3120 -99.5967 4.5488 1.1542 -0.8700

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -741.858680197 Eh

Energy Value Units
HF -741.8586802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7859 4.1242 0.0105 4.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4487 -96.6129 -99.3460 4.5316 1.1793 -0.9249

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