GENERAL INFO

Title: napropamide_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379755
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21NO2
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: -865.965875681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9720 1.7656 -5.3673 8.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8066 -111.2873 -128.5231 1.2792 -9.8837 -0.0256

JOB |

Energies

Energy Value Units
SCF Done: -865.965875681 Eh
Zero-point correction 0.347551 Eh
Thermal correction to Energy 0.366690 Eh
Thermal correction to Enthalpy 0.367634 Eh
Thermal correction to Gibbs Free Energy 0.299379 Eh
Sum of electronic and zero-point Energies -865.618325 Eh
Sum of electronic and thermal Energies -865.599186 Eh
Sum of electronic and thermal Enthalpies -865.598242 Eh
Sum of electronic and thermal Free Energies -865.666497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9720 1.7656 -5.3673 8.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8066 -111.2874 -128.5231 1.2792 -9.8837 -0.0256

JOB |

Energies

Energy Value Units
SCF Done: -865.965875681 Eh

Energy Value Units
HF -865.9658757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9720 1.7656 -5.3673 8.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8066 -111.2873 -128.5231 1.2791 -9.8837 -0.0256

JOB |

Energies

Energy Value Units
SCF Done: -865.965875681 Eh

Energy Value Units
HF -865.9658757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9720 1.7656 -5.3673 8.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8066 -111.2873 -128.5231 1.2791 -9.8837 -0.0256

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -866.023759398 Eh

Energy Value Units
HF -866.0237594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9236 1.6586 -5.3042 8.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2170 -111.3022 -128.1614 1.4108 -9.7441 0.0735

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