GENERAL INFO

Title: napropamide_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379767
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

JOB |

Energies

Energy Value Units
SCF Done: -865.953977340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4021 -2.6498 -1.1922 2.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7033 -118.6664 -118.7610 7.6694 0.6156 -3.7768

JOB |

Energies

Energy Value Units
SCF Done: -865.953977340 Eh
Zero-point correction 0.347947 Eh
Thermal correction to Energy 0.367102 Eh
Thermal correction to Enthalpy 0.368046 Eh
Thermal correction to Gibbs Free Energy 0.300141 Eh
Sum of electronic and zero-point Energies -865.606030 Eh
Sum of electronic and thermal Energies -865.586875 Eh
Sum of electronic and thermal Enthalpies -865.585931 Eh
Sum of electronic and thermal Free Energies -865.653836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4021 -2.6498 -1.1922 2.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7033 -118.6664 -118.7610 7.6694 0.6156 -3.7768

JOB |

Energies

Energy Value Units
SCF Done: -865.953977340 Eh

Energy Value Units
HF -865.9539773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4021 -2.6498 -1.1922 2.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7033 -118.6664 -118.7610 7.6694 0.6156 -3.7768

JOB |

Energies

Energy Value Units
SCF Done: -865.953977340 Eh

Energy Value Units
HF -865.9539773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4021 -2.6498 -1.1922 2.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7033 -118.6664 -118.7610 7.6694 0.6156 -3.7768

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -866.013009682 Eh

Energy Value Units
HF -866.0130097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3839 -2.6319 -1.1437 2.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7705 -118.7042 -118.4979 7.5574 0.7790 -3.6384

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