GENERAL INFO

Title: naptalam_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357645
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: -974.534497781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7459 -6.9657 3.1543 8.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8054 -132.0435 -120.9073 21.4032 -0.9785 6.6556

JOB |

Energies

Energy Value Units
SCF Done: -974.534497781 Eh
Zero-point correction 0.268842 Eh
Thermal correction to Energy 0.286178 Eh
Thermal correction to Enthalpy 0.287122 Eh
Thermal correction to Gibbs Free Energy 0.222534 Eh
Sum of electronic and zero-point Energies -974.265656 Eh
Sum of electronic and thermal Energies -974.248320 Eh
Sum of electronic and thermal Enthalpies -974.247376 Eh
Sum of electronic and thermal Free Energies -974.311964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7459 -6.9657 3.1543 8.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8053 -132.0435 -120.9073 21.4032 -0.9785 6.6556

JOB |

Energies

Energy Value Units
SCF Done: -974.534497781 Eh

Energy Value Units
HF -974.5344978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7459 -6.9657 3.1543 8.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8054 -132.0435 -120.9073 21.4032 -0.9785 6.6556

JOB |

Energies

Energy Value Units
SCF Done: -974.534497781 Eh

Energy Value Units
HF -974.5344978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7459 -6.9657 3.1543 8.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8054 -132.0435 -120.9073 21.4032 -0.9785 6.6556

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -974.600848191 Eh

Energy Value Units
HF -974.6008482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7142 -6.9282 3.1180 8.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8200 -131.9720 -120.5064 21.1212 -1.2240 6.5310

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