GENERAL INFO

Title: valifenalate_CONF506_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399520
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: -1686.65083469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2836 0.2066 -5.9595 6.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5786 -159.4237 -177.0823 5.5121 -0.0750 -13.3976

JOB |

Energies

Energy Value Units
SCF Done: -1686.65083469 Eh
Zero-point correction 0.445487 Eh
Thermal correction to Energy 0.474808 Eh
Thermal correction to Enthalpy 0.475752 Eh
Thermal correction to Gibbs Free Energy 0.383257 Eh
Sum of electronic and zero-point Energies -1686.205348 Eh
Sum of electronic and thermal Energies -1686.176027 Eh
Sum of electronic and thermal Enthalpies -1686.175083 Eh
Sum of electronic and thermal Free Energies -1686.267577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2836 0.2066 -5.9595 6.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5786 -159.4237 -177.0823 5.5121 -0.0750 -13.3976

JOB |

Energies

Energy Value Units
SCF Done: -1686.65083469 Eh

Energy Value Units
HF -1686.6508347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2836 0.2066 -5.9595 6.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5786 -159.4237 -177.0823 5.5121 -0.0750 -13.3976

JOB |

Energies

Energy Value Units
SCF Done: -1686.65083469 Eh

Energy Value Units
HF -1686.6508347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2836 0.2066 -5.9595 6.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5786 -159.4237 -177.0823 5.5121 -0.0750 -13.3976

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1686.73600156 Eh

Energy Value Units
HF -1686.7360016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3131 0.2064 -5.9355 6.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0864 -158.5599 -176.6378 5.3582 -0.2525 -13.5931

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