GENERAL INFO

Title: naproanilide_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379780
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: -939.773118923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9910 -0.1343 2.2812 2.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5214 -123.3662 -126.0883 0.2071 1.6809 2.7566

JOB |

Energies

Energy Value Units
SCF Done: -939.773118923 Eh
Zero-point correction 0.315220 Eh
Thermal correction to Energy 0.333518 Eh
Thermal correction to Enthalpy 0.334462 Eh
Thermal correction to Gibbs Free Energy 0.266251 Eh
Sum of electronic and zero-point Energies -939.457899 Eh
Sum of electronic and thermal Energies -939.439601 Eh
Sum of electronic and thermal Enthalpies -939.438657 Eh
Sum of electronic and thermal Free Energies -939.506868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9910 -0.1343 2.2812 2.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5214 -123.3662 -126.0883 0.2071 1.6809 2.7566

JOB |

Energies

Energy Value Units
SCF Done: -939.773118923 Eh

Energy Value Units
HF -939.7731189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9910 -0.1343 2.2812 2.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5214 -123.3662 -126.0883 0.2071 1.6809 2.7566

JOB |

Energies

Energy Value Units
SCF Done: -939.773118923 Eh

Energy Value Units
HF -939.7731189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9910 -0.1343 2.2812 2.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5214 -123.3662 -126.0883 0.2071 1.6809 2.7566

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -939.839634564 Eh

Energy Value Units
HF -939.8396346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9451 -0.0502 2.2701 2.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6477 -123.1737 -126.1680 0.1581 1.8077 2.8161

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