GENERAL INFO

Title: phenamacril_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397263
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12N2O2
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: -724.706959291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4846 6.3642 1.3418 7.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2842 -101.4324 -92.7734 4.7377 -0.7849 -7.7516

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Energies

Energy Value Units
SCF Done: -724.706959291 Eh
Zero-point correction 0.219941 Eh
Thermal correction to Energy 0.235094 Eh
Thermal correction to Enthalpy 0.236038 Eh
Thermal correction to Gibbs Free Energy 0.176478 Eh
Sum of electronic and zero-point Energies -724.487018 Eh
Sum of electronic and thermal Energies -724.471865 Eh
Sum of electronic and thermal Enthalpies -724.470921 Eh
Sum of electronic and thermal Free Energies -724.530481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4846 6.3642 1.3418 7.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2842 -101.4324 -92.7734 4.7377 -0.7849 -7.7516

JOB |

Energies

Energy Value Units
SCF Done: -724.706959291 Eh

Energy Value Units
HF -724.7069593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4846 6.3642 1.3418 7.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2842 -101.4324 -92.7734 4.7377 -0.7849 -7.7516

JOB |

Energies

Energy Value Units
SCF Done: -724.706959291 Eh

Energy Value Units
HF -724.7069593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4846 6.3642 1.3418 7.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2842 -101.4324 -92.7734 4.7377 -0.7849 -7.7516

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -724.756296795 Eh

Energy Value Units
HF -724.7562968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4387 6.3364 1.3386 7.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5146 -101.2601 -92.5144 4.8829 -0.7244 -7.6328

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