GENERAL INFO

Title: naptalam_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357656
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

JOB |

Energies

Energy Value Units
SCF Done: -974.508359131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4935 1.1811 -1.4111 1.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9923 -130.4752 -130.6143 0.4155 7.5159 5.4426

JOB |

Energies

Energy Value Units
SCF Done: -974.508359131 Eh
Zero-point correction 0.269465 Eh
Thermal correction to Energy 0.286943 Eh
Thermal correction to Enthalpy 0.287887 Eh
Thermal correction to Gibbs Free Energy 0.222414 Eh
Sum of electronic and zero-point Energies -974.238894 Eh
Sum of electronic and thermal Energies -974.221416 Eh
Sum of electronic and thermal Enthalpies -974.220472 Eh
Sum of electronic and thermal Free Energies -974.285946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4935 1.1811 -1.4111 1.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9923 -130.4752 -130.6143 0.4155 7.5159 5.4426

JOB |

Energies

Energy Value Units
SCF Done: -974.508359131 Eh

Energy Value Units
HF -974.5083591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4935 1.1811 -1.4111 1.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9923 -130.4752 -130.6143 0.4155 7.5159 5.4426

JOB |

Energies

Energy Value Units
SCF Done: -974.508359131 Eh

Energy Value Units
HF -974.5083591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4935 1.1811 -1.4111 1.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9923 -130.4752 -130.6143 0.4155 7.5159 5.4426

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -974.576909358 Eh

Energy Value Units
HF -974.5769094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5144 1.1278 -1.3537 1.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6155 -130.5363 -129.9194 0.4776 7.2442 5.2803

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