GENERAL INFO

Title: napropamide_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379764
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21NO2
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: -865.952191440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3482 -2.0872 2.1419 3.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0597 -116.1140 -120.3185 -7.5190 2.0645 2.6139

JOB |

Energies

Energy Value Units
SCF Done: -865.952191440 Eh
Zero-point correction 0.347950 Eh
Thermal correction to Energy 0.367136 Eh
Thermal correction to Enthalpy 0.368080 Eh
Thermal correction to Gibbs Free Energy 0.299591 Eh
Sum of electronic and zero-point Energies -865.604241 Eh
Sum of electronic and thermal Energies -865.585055 Eh
Sum of electronic and thermal Enthalpies -865.584111 Eh
Sum of electronic and thermal Free Energies -865.652601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3482 -2.0872 2.1419 3.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0597 -116.1140 -120.3185 -7.5190 2.0645 2.6139

JOB |

Energies

Energy Value Units
SCF Done: -865.952191440 Eh

Energy Value Units
HF -865.9521914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3482 -2.0872 2.1419 3.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0597 -116.1140 -120.3185 -7.5190 2.0645 2.6139

JOB |

Energies

Energy Value Units
SCF Done: -865.952191440 Eh

Energy Value Units
HF -865.9521914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3482 -2.0872 2.1419 3.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0597 -116.1140 -120.3185 -7.5190 2.0645 2.6139

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -866.011256872 Eh

Energy Value Units
HF -866.0112569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3246 -2.1008 2.0700 2.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0139 -116.2083 -120.0466 -7.3841 2.2186 2.6208

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