GENERAL INFO

Title: Formetanate_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388377
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15N3O2
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: -743.173301247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1961 -4.5305 -1.7708 4.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4735 -84.0873 -100.0102 6.4364 -10.4826 5.2561

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Energies

Energy Value Units
SCF Done: -743.173301247 Eh
Zero-point correction 0.252900 Eh
Thermal correction to Energy 0.269827 Eh
Thermal correction to Enthalpy 0.270771 Eh
Thermal correction to Gibbs Free Energy 0.205708 Eh
Sum of electronic and zero-point Energies -742.920401 Eh
Sum of electronic and thermal Energies -742.903474 Eh
Sum of electronic and thermal Enthalpies -742.902530 Eh
Sum of electronic and thermal Free Energies -742.967593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1961 -4.5305 -1.7708 4.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4735 -84.0873 -100.0102 6.4364 -10.4826 5.2561

JOB |

Energies

Energy Value Units
SCF Done: -743.173301247 Eh

Energy Value Units
HF -743.1733012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1961 -4.5305 -1.7708 4.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4735 -84.0873 -100.0102 6.4364 -10.4826 5.2561

JOB |

Energies

Energy Value Units
SCF Done: -743.173301247 Eh

Energy Value Units
HF -743.1733012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1961 -4.5305 -1.7708 4.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4735 -84.0873 -100.0102 6.4364 -10.4826 5.2561

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -743.225585941 Eh

Energy Value Units
HF -743.2255859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2274 -4.4893 -1.8586 4.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6233 -84.4034 -99.5900 6.5349 -10.5709 5.1866

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