GENERAL INFO

Title: naproanilide_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379779
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17NO2
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: -939.771207809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4545 -0.8180 -1.5864 2.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8379 -125.3444 -125.6334 1.4548 2.4132 -3.2690

JOB |

Energies

Energy Value Units
SCF Done: -939.771207809 Eh
Zero-point correction 0.315143 Eh
Thermal correction to Energy 0.333454 Eh
Thermal correction to Enthalpy 0.334398 Eh
Thermal correction to Gibbs Free Energy 0.266039 Eh
Sum of electronic and zero-point Energies -939.456065 Eh
Sum of electronic and thermal Energies -939.437754 Eh
Sum of electronic and thermal Enthalpies -939.436810 Eh
Sum of electronic and thermal Free Energies -939.505169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4545 -0.8180 -1.5864 2.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8380 -125.3445 -125.6334 1.4548 2.4131 -3.2690

JOB |

Energies

Energy Value Units
SCF Done: -939.771207809 Eh

Energy Value Units
HF -939.7712078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4545 -0.8180 -1.5864 2.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8379 -125.3444 -125.6334 1.4548 2.4132 -3.2690

JOB |

Energies

Energy Value Units
SCF Done: -939.771207809 Eh

Energy Value Units
HF -939.7712078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4545 -0.8180 -1.5864 2.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8379 -125.3444 -125.6334 1.4548 2.4132 -3.2690

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -939.837738541 Eh

Energy Value Units
HF -939.8377385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4020 -0.7371 -1.6088 2.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0204 -125.1964 -125.6123 1.5269 2.4934 -3.3274

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