GENERAL INFO

Title: mandestrobin_CONF126_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424014
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23NO3
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: -1018.64641585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0812 -2.3195 1.7963 3.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2069 -151.2326 -124.3597 18.2645 -2.9145 -0.1280

JOB |

Energies

Energy Value Units
SCF Done: -1018.64641585 Eh
Zero-point correction 0.384265 Eh
Thermal correction to Energy 0.407425 Eh
Thermal correction to Enthalpy 0.408369 Eh
Thermal correction to Gibbs Free Energy 0.330693 Eh
Sum of electronic and zero-point Energies -1018.262151 Eh
Sum of electronic and thermal Energies -1018.238991 Eh
Sum of electronic and thermal Enthalpies -1018.238047 Eh
Sum of electronic and thermal Free Energies -1018.315723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0812 -2.3195 1.7963 3.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2069 -151.2326 -124.3597 18.2645 -2.9145 -0.1280

JOB |

Energies

Energy Value Units
SCF Done: -1018.64641585 Eh

Energy Value Units
HF -1018.6464158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0812 -2.3195 1.7963 3.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2069 -151.2326 -124.3597 18.2645 -2.9145 -0.1280

JOB |

Energies

Energy Value Units
SCF Done: -1018.64641585 Eh

Energy Value Units
HF -1018.6464158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0812 -2.3195 1.7963 3.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2069 -151.2326 -124.3597 18.2645 -2.9145 -0.1280

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1018.71451592 Eh

Energy Value Units
HF -1018.7145159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1134 -2.3680 1.8010 3.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8732 -150.9473 -124.3950 17.9327 -2.7295 0.0976

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