GENERAL INFO

Title: Formetanate_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388375
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: -743.172760348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0005 -0.7238 -4.0393 5.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3816 -85.8773 -101.0787 7.6233 10.0539 2.2757

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Energies

Energy Value Units
SCF Done: -743.172760348 Eh
Zero-point correction 0.252774 Eh
Thermal correction to Energy 0.269744 Eh
Thermal correction to Enthalpy 0.270688 Eh
Thermal correction to Gibbs Free Energy 0.205484 Eh
Sum of electronic and zero-point Energies -742.919987 Eh
Sum of electronic and thermal Energies -742.903016 Eh
Sum of electronic and thermal Enthalpies -742.902072 Eh
Sum of electronic and thermal Free Energies -742.967276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0005 -0.7238 -4.0393 5.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3816 -85.8773 -101.0787 7.6233 10.0539 2.2757

JOB |

Energies

Energy Value Units
SCF Done: -743.172760348 Eh

Energy Value Units
HF -743.1727603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0005 -0.7238 -4.0393 5.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3816 -85.8773 -101.0787 7.6233 10.0539 2.2757

JOB |

Energies

Energy Value Units
SCF Done: -743.172760348 Eh

Energy Value Units
HF -743.1727603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0005 -0.7238 -4.0393 5.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3816 -85.8773 -101.0787 7.6233 10.0539 2.2757

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -743.225055449 Eh

Energy Value Units
HF -743.2250554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0130 -0.7928 -4.0671 5.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9797 -86.0827 -100.5981 7.4588 10.3600 2.2700

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