GENERAL INFO

Title: naproanilide_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379783
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: -939.773118775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9932 -0.1349 2.2809 2.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5129 -123.3687 -126.0982 -0.1860 -1.6823 2.7704

JOB |

Energies

Energy Value Units
SCF Done: -939.773118775 Eh
Zero-point correction 0.315219 Eh
Thermal correction to Energy 0.333516 Eh
Thermal correction to Enthalpy 0.334460 Eh
Thermal correction to Gibbs Free Energy 0.266262 Eh
Sum of electronic and zero-point Energies -939.457899 Eh
Sum of electronic and thermal Energies -939.439603 Eh
Sum of electronic and thermal Enthalpies -939.438658 Eh
Sum of electronic and thermal Free Energies -939.506857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9932 -0.1349 2.2809 2.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5129 -123.3687 -126.0982 -0.1860 -1.6823 2.7704

JOB |

Energies

Energy Value Units
SCF Done: -939.773118775 Eh

Energy Value Units
HF -939.7731188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9932 -0.1349 2.2808 2.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5129 -123.3687 -126.0982 -0.1860 -1.6823 2.7704

JOB |

Energies

Energy Value Units
SCF Done: -939.773118775 Eh

Energy Value Units
HF -939.7731188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9932 -0.1349 2.2808 2.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5129 -123.3687 -126.0982 -0.1860 -1.6823 2.7704

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -939.839632268 Eh

Energy Value Units
HF -939.8396323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9471 -0.0509 2.2698 2.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6398 -123.1764 -126.1775 -0.1378 -1.8092 2.8292

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