GENERAL INFO

Title: naptalam_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357653
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: -974.508359158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4937 1.1814 -1.4116 1.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9967 -130.4787 -130.6073 0.4127 7.5170 5.4407

JOB |

Energies

Energy Value Units
SCF Done: -974.508359158 Eh
Zero-point correction 0.269464 Eh
Thermal correction to Energy 0.286942 Eh
Thermal correction to Enthalpy 0.287886 Eh
Thermal correction to Gibbs Free Energy 0.222413 Eh
Sum of electronic and zero-point Energies -974.238895 Eh
Sum of electronic and thermal Energies -974.221417 Eh
Sum of electronic and thermal Enthalpies -974.220473 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
-0.4937 1.1814 -1.4116 1.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9967 -130.4787 -130.6073 0.4127 7.5170 5.4407

JOB |

Energies

Energy Value Units
SCF Done: -974.508359158 Eh

Energy Value Units
HF -974.5083592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4937 1.1814 -1.4116 1.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9967 -130.4787 -130.6073 0.4127 7.5170 5.4407

JOB |

Energies

Energy Value Units
SCF Done: -974.508359158 Eh

Energy Value Units
HF -974.5083592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4937 1.1814 -1.4116 1.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9967 -130.4787 -130.6073 0.4127 7.5170 5.4407

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -974.576908397 Eh

Energy Value Units
HF -974.5769084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5146 1.1280 -1.3541 1.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6197 -130.5397 -129.9126 0.4750 7.2452 5.2784

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