GENERAL INFO

Title: napropamide_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379754
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: -865.966245256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1820 -1.2111 -5.2416 8.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9262 -110.9492 -129.4999 -0.8382 9.4624 -3.3940

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Energies

Energy Value Units
SCF Done: -865.966245256 Eh
Zero-point correction 0.347814 Eh
Thermal correction to Energy 0.366828 Eh
Thermal correction to Enthalpy 0.367772 Eh
Thermal correction to Gibbs Free Energy 0.299862 Eh
Sum of electronic and zero-point Energies -865.618432 Eh
Sum of electronic and thermal Energies -865.599417 Eh
Sum of electronic and thermal Enthalpies -865.598473 Eh
Sum of electronic and thermal Free Energies -865.666383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1820 -1.2111 -5.2416 8.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9262 -110.9492 -129.4999 -0.8382 9.4624 -3.3940

JOB |

Energies

Energy Value Units
SCF Done: -865.966245256 Eh

Energy Value Units
HF -865.9662453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1820 -1.2111 -5.2416 8.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9262 -110.9492 -129.4999 -0.8381 9.4624 -3.3940

JOB |

Energies

Energy Value Units
SCF Done: -865.966245256 Eh

Energy Value Units
HF -865.9662453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1820 -1.2111 -5.2416 8.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9262 -110.9492 -129.4999 -0.8381 9.4624 -3.3940

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -866.024112099 Eh

Energy Value Units
HF -866.0241121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1305 -1.0957 -5.1828 8.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3567 -110.9961 -129.1359 -0.7233 9.3114 -3.3876

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