GENERAL INFO

Title: ferimzone_E_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402557
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N4
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: -801.700005778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5299 -2.2285 0.7211 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2290 -111.0185 -108.8945 -3.8509 2.3002 -1.2202

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Energies

Energy Value Units
SCF Done: -801.700005778 Eh
Zero-point correction 0.304316 Eh
Thermal correction to Energy 0.323283 Eh
Thermal correction to Enthalpy 0.324228 Eh
Thermal correction to Gibbs Free Energy 0.254960 Eh
Sum of electronic and zero-point Energies -801.395690 Eh
Sum of electronic and thermal Energies -801.376722 Eh
Sum of electronic and thermal Enthalpies -801.375778 Eh
Sum of electronic and thermal Free Energies -801.445045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5299 -2.2285 0.7211 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2290 -111.0185 -108.8945 -3.8510 2.3002 -1.2202

JOB |

Energies

Energy Value Units
SCF Done: -801.700005778 Eh

Energy Value Units
HF -801.7000058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5299 -2.2285 0.7211 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2290 -111.0185 -108.8945 -3.8509 2.3002 -1.2202

JOB |

Energies

Energy Value Units
SCF Done: -801.700005778 Eh

Energy Value Units
HF -801.7000058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5299 -2.2285 0.7211 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2290 -111.0185 -108.8945 -3.8510 2.3002 -1.2202

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -801.754568001 Eh

Energy Value Units
HF -801.754568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5884 -2.1511 0.7144 2.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5016 -110.7820 -108.7937 -3.9374 2.1854 -1.1902

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