GENERAL INFO

Title: valifenalate_CONF109_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399523
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: -1686.65196508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5022 4.3478 7.4263 8.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8540 -162.8750 -171.5426 -2.2792 -10.7176 -12.1950

JOB |

Energies

Energy Value Units
SCF Done: -1686.65196508 Eh
Zero-point correction 0.445417 Eh
Thermal correction to Energy 0.474641 Eh
Thermal correction to Enthalpy 0.475585 Eh
Thermal correction to Gibbs Free Energy 0.382672 Eh
Sum of electronic and zero-point Energies -1686.206548 Eh
Sum of electronic and thermal Energies -1686.177324 Eh
Sum of electronic and thermal Enthalpies -1686.176380 Eh
Sum of electronic and thermal Free Energies -1686.269293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5022 4.3478 7.4263 8.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8540 -162.8750 -171.5426 -2.2792 -10.7176 -12.1950

JOB |

Energies

Energy Value Units
SCF Done: -1686.65196508 Eh

Energy Value Units
HF -1686.6519651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5022 4.3478 7.4263 8.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8539 -162.8750 -171.5426 -2.2792 -10.7176 -12.1950

JOB |

Energies

Energy Value Units
SCF Done: -1686.65196508 Eh

Energy Value Units
HF -1686.6519651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5022 4.3478 7.4263 8.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8539 -162.8750 -171.5426 -2.2792 -10.7176 -12.1950

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1686.73703595 Eh

Energy Value Units
HF -1686.7370359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5112 4.2538 7.4564 8.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2156 -162.9070 -171.0021 -2.0676 -10.7846 -11.9587

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