GENERAL INFO

Title: prometon_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403082
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: -741.807566327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7457 4.2674 0.0419 4.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1257 -97.3189 -99.5965 4.5324 1.1597 -0.8728

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Energies

Energy Value Units
SCF Done: -741.807566327 Eh
Zero-point correction 0.299374 Eh
Thermal correction to Energy 0.317086 Eh
Thermal correction to Enthalpy 0.318030 Eh
Thermal correction to Gibbs Free Energy 0.253063 Eh
Sum of electronic and zero-point Energies -741.508192 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 -741.554504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7457 4.2674 0.0419 4.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1257 -97.3189 -99.5965 4.5324 1.1597 -0.8728

JOB |

Energies

Energy Value Units
SCF Done: -741.807566327 Eh

Energy Value Units
HF -741.8075663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7457 4.2674 0.0419 4.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1257 -97.3189 -99.5965 4.5324 1.1597 -0.8728

JOB |

Energies

Energy Value Units
SCF Done: -741.807566327 Eh

Energy Value Units
HF -741.8075663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7457 4.2674 0.0419 4.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1257 -97.3189 -99.5965 4.5324 1.1597 -0.8728

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -741.858679411 Eh

Energy Value Units
HF -741.8586794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7819 4.1247 0.0134 4.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4397 -96.6198 -99.3458 4.5161 1.1846 -0.9275

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