GENERAL INFO

Title: valifenalate_CONF108_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399524
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H27ClN2O5
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: -1686.65196495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5077 4.3488 7.4205 8.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8384 -162.8755 -171.5401 -2.2805 -10.7323 -12.1924

JOB |

Energies

Energy Value Units
SCF Done: -1686.65196495 Eh
Zero-point correction 0.445413 Eh
Thermal correction to Energy 0.474638 Eh
Thermal correction to Enthalpy 0.475582 Eh
Thermal correction to Gibbs Free Energy 0.382668 Eh
Sum of electronic and zero-point Energies -1686.206552 Eh
Sum of electronic and thermal Energies -1686.177327 Eh
Sum of electronic and thermal Enthalpies -1686.176383 Eh
Sum of electronic and thermal Free Energies -1686.269297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5077 4.3488 7.4205 8.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8384 -162.8755 -171.5401 -2.2805 -10.7323 -12.1924

JOB |

Energies

Energy Value Units
SCF Done: -1686.65196495 Eh

Energy Value Units
HF -1686.651965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5077 4.3488 7.4205 8.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8384 -162.8755 -171.5401 -2.2805 -10.7323 -12.1924

JOB |

Energies

Energy Value Units
SCF Done: -1686.65196495 Eh

Energy Value Units
HF -1686.651965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5077 4.3488 7.4205 8.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8384 -162.8755 -171.5401 -2.2805 -10.7323 -12.1924

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1686.73703532 Eh

Energy Value Units
HF -1686.7370353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5167 4.2548 7.4505 8.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1999 -162.9077 -170.9997 -2.0691 -10.7995 -11.9562

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