GENERAL INFO

Title: naptalam_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357642
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H13NO3
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: -974.532286722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6830 1.3409 -7.6894 8.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1403 -117.6189 -130.2055 -2.6752 -24.5007 3.2700

JOB |

Energies

Energy Value Units
SCF Done: -974.532286722 Eh
Zero-point correction 0.268661 Eh
Thermal correction to Energy 0.286216 Eh
Thermal correction to Enthalpy 0.287160 Eh
Thermal correction to Gibbs Free Energy 0.220446 Eh
Sum of electronic and zero-point Energies -974.263625 Eh
Sum of electronic and thermal Energies -974.246071 Eh
Sum of electronic and thermal Enthalpies -974.245127 Eh
Sum of electronic and thermal Free Energies -974.311840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6830 1.3409 -7.6894 8.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1403 -117.6189 -130.2055 -2.6752 -24.5007 3.2700

JOB |

Energies

Energy Value Units
SCF Done: -974.532286722 Eh

Energy Value Units
HF -974.5322867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6830 1.3409 -7.6894 8.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1403 -117.6189 -130.2055 -2.6752 -24.5007 3.2700

JOB |

Energies

Energy Value Units
SCF Done: -974.532286722 Eh

Energy Value Units
HF -974.5322867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6830 1.3409 -7.6894 8.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1403 -117.6189 -130.2055 -2.6752 -24.5007 3.2700

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -974.598758066 Eh

Energy Value Units
HF -974.5987581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6895 1.3242 -7.6717 8.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6355 -117.5474 -129.9817 -2.8251 -24.3134 3.2264

Report data Creative Commons License
This HTML file Creative Commons License