GENERAL INFO

Title: naptalam_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357643
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: -974.532778693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2188 1.9857 -6.2882 6.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6658 -109.9850 -132.7934 -2.8157 10.3156 7.3511

JOB |

Energies

Energy Value Units
SCF Done: -974.532778693 Eh
Zero-point correction 0.268978 Eh
Thermal correction to Energy 0.286430 Eh
Thermal correction to Enthalpy 0.287375 Eh
Thermal correction to Gibbs Free Energy 0.221294 Eh
Sum of electronic and zero-point Energies -974.263801 Eh
Sum of electronic and thermal Energies -974.246348 Eh
Sum of electronic and thermal Enthalpies -974.245404 Eh
Sum of electronic and thermal Free Energies -974.311484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2188 1.9857 -6.2882 6.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6658 -109.9850 -132.7934 -2.8157 10.3156 7.3511

JOB |

Energies

Energy Value Units
SCF Done: -974.532778693 Eh

Energy Value Units
HF -974.5327787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2188 1.9857 -6.2882 6.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6658 -109.9850 -132.7934 -2.8157 10.3156 7.3511

JOB |

Energies

Energy Value Units
SCF Done: -974.532778693 Eh

Energy Value Units
HF -974.5327787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2188 1.9857 -6.2882 6.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6658 -109.9850 -132.7934 -2.8157 10.3156 7.3511

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -974.599232702 Eh

Energy Value Units
HF -974.5992327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2880 1.9684 -6.2518 6.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6937 -110.0663 -132.3414 -2.8980 10.0768 7.3295

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