GENERAL INFO

Title: Formetanate_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388376
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

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Energies

Energy Value Units
SCF Done: -743.172954139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0305 -1.4150 -0.4482 3.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4437 -86.5747 -100.7913 -4.4089 -17.9316 3.4922

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Energies

Energy Value Units
SCF Done: -743.172954139 Eh
Zero-point correction 0.252813 Eh
Thermal correction to Energy 0.269736 Eh
Thermal correction to Enthalpy 0.270680 Eh
Thermal correction to Gibbs Free Energy 0.205827 Eh
Sum of electronic and zero-point Energies -742.920141 Eh
Sum of electronic and thermal Energies -742.903219 Eh
Sum of electronic and thermal Enthalpies -742.902274 Eh
Sum of electronic and thermal Free Energies -742.967127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0305 -1.4150 -0.4482 3.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4437 -86.5747 -100.7913 -4.4089 -17.9316 3.4922

JOB |

Energies

Energy Value Units
SCF Done: -743.172954139 Eh

Energy Value Units
HF -743.1729541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0305 -1.4150 -0.4482 3.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4437 -86.5747 -100.7913 -4.4089 -17.9316 3.4922

JOB |

Energies

Energy Value Units
SCF Done: -743.172954139 Eh

Energy Value Units
HF -743.1729541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0305 -1.4150 -0.4482 3.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4437 -86.5747 -100.7913 -4.4089 -17.9316 3.4922

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -743.225246492 Eh

Energy Value Units
HF -743.2252465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0493 -1.4599 -0.5683 3.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8763 -86.7470 -100.3998 -4.3399 -17.9734 3.4296

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