GENERAL INFO

Title: pefurazoate_CONF151_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432040
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H23N3O4
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1165.28607441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8301 -2.2121 7.0025 7.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2145 -179.1588 -158.1496 0.3742 0.8235 -11.8596

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Energies

Energy Value Units
SCF Done: -1165.28607441 Eh
Zero-point correction 0.393882 Eh
Thermal correction to Energy 0.418484 Eh
Thermal correction to Enthalpy 0.419428 Eh
Thermal correction to Gibbs Free Energy 0.336287 Eh
Sum of electronic and zero-point Energies -1164.892192 Eh
Sum of electronic and thermal Energies -1164.867591 Eh
Sum of electronic and thermal Enthalpies -1164.866647 Eh
Sum of electronic and thermal Free Energies -1164.949788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8301 -2.2121 7.0025 7.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2145 -179.1588 -158.1496 0.3742 0.8235 -11.8596

JOB |

Energies

Energy Value Units
SCF Done: -1165.28607441 Eh

Energy Value Units
HF -1165.2860744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8301 -2.2121 7.0025 7.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2145 -179.1588 -158.1496 0.3742 0.8235 -11.8596

JOB |

Energies

Energy Value Units
SCF Done: -1165.28607441 Eh

Energy Value Units
HF -1165.2860744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8301 -2.2121 7.0025 7.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2145 -179.1588 -158.1496 0.3742 0.8235 -11.8596

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1165.36520972 Eh

Energy Value Units
HF -1165.3652097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8335 -2.0706 6.9563 7.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7568 -178.6604 -157.7120 0.2388 1.0160 -11.8199

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