GENERAL INFO

Title: napropamide_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379758
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: -865.966753710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0610 3.1140 -4.7710 8.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0912 -113.4876 -125.6001 4.5500 -9.8378 6.2715

JOB |

Energies

Energy Value Units
SCF Done: -865.966753710 Eh
Zero-point correction 0.347221 Eh
Thermal correction to Energy 0.365638 Eh
Thermal correction to Enthalpy 0.366582 Eh
Thermal correction to Gibbs Free Energy 0.299160 Eh
Sum of electronic and zero-point Energies -865.619532 Eh
Sum of electronic and thermal Energies -865.601116 Eh
Sum of electronic and thermal Enthalpies -865.600171 Eh
Sum of electronic and thermal Free Energies -865.667594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0610 3.1140 -4.7710 8.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0912 -113.4876 -125.6001 4.5500 -9.8378 6.2715

JOB |

Energies

Energy Value Units
SCF Done: -865.966753710 Eh

Energy Value Units
HF -865.9667537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0610 3.1140 -4.7710 8.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0912 -113.4876 -125.6001 4.5500 -9.8378 6.2715

JOB |

Energies

Energy Value Units
SCF Done: -865.966753710 Eh

Energy Value Units
HF -865.9667537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0610 3.1140 -4.7710 8.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0912 -113.4876 -125.6001 4.5500 -9.8378 6.2715

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -866.024637399 Eh

Energy Value Units
HF -866.0246374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0200 3.0058 -4.7445 8.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5860 -113.5045 -125.2452 4.6565 -9.6398 6.2094

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