GENERAL INFO

Title: naptalam_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357654
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: -974.509052834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4431 -4.3905 1.3944 4.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0301 -131.5596 -123.4389 13.7209 2.5190 3.0870

JOB |

Energies

Energy Value Units
SCF Done: -974.509052834 Eh
Zero-point correction 0.269187 Eh
Thermal correction to Energy 0.286596 Eh
Thermal correction to Enthalpy 0.287540 Eh
Thermal correction to Gibbs Free Energy 0.222584 Eh
Sum of electronic and zero-point Energies -974.239866 Eh
Sum of electronic and thermal Energies -974.222457 Eh
Sum of electronic and thermal Enthalpies -974.221513 Eh
Sum of electronic and thermal Free Energies -974.286469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4431 -4.3905 1.3944 4.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0301 -131.5596 -123.4389 13.7209 2.5190 3.0870

JOB |

Energies

Energy Value Units
SCF Done: -974.509052834 Eh

Energy Value Units
HF -974.5090528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4431 -4.3905 1.3944 4.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0301 -131.5596 -123.4389 13.7209 2.5190 3.0870

JOB |

Energies

Energy Value Units
SCF Done: -974.509052834 Eh

Energy Value Units
HF -974.5090528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4431 -4.3905 1.3944 4.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0301 -131.5596 -123.4389 13.7209 2.5190 3.0870

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -974.577240702 Eh

Energy Value Units
HF -974.5772407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3992 -4.3189 1.3743 4.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1616 -131.4306 -123.1376 13.4433 2.2162 2.9581

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