GENERAL INFO

Title: naproanilide_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379781
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: -939.773118951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9895 -0.1335 2.2816 2.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5303 -123.3677 -126.0763 0.2104 1.6900 2.7577

JOB |

Energies

Energy Value Units
SCF Done: -939.773118951 Eh
Zero-point correction 0.315221 Eh
Thermal correction to Energy 0.333519 Eh
Thermal correction to Enthalpy 0.334463 Eh
Thermal correction to Gibbs Free Energy 0.266256 Eh
Sum of electronic and zero-point Energies -939.457898 Eh
Sum of electronic and thermal Energies -939.439600 Eh
Sum of electronic and thermal Enthalpies -939.438656 Eh
Sum of electronic and thermal Free Energies -939.506863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9895 -0.1335 2.2816 2.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5303 -123.3677 -126.0763 0.2103 1.6901 2.7577

JOB |

Energies

Energy Value Units
SCF Done: -939.773118951 Eh

Energy Value Units
HF -939.773119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9895 -0.1335 2.2816 2.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5303 -123.3677 -126.0763 0.2104 1.6900 2.7577

JOB |

Energies

Energy Value Units
SCF Done: -939.773118951 Eh

Energy Value Units
HF -939.773119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9895 -0.1335 2.2816 2.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5303 -123.3677 -126.0763 0.2104 1.6900 2.7577

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -939.839634717 Eh

Energy Value Units
HF -939.8396347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9436 -0.0494 2.2705 2.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6559 -123.1749 -126.1568 0.1614 1.8164 2.8171

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