GENERAL INFO

Title: pethoxamid_CONF113_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369364
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H22ClNO2
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: -1288.64292655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7561 2.9363 1.8890 4.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4847 -135.9561 -125.9639 5.9702 -1.9286 -7.6222

JOB |

Energies

Energy Value Units
SCF Done: -1288.64292655 Eh
Zero-point correction 0.352988 Eh
Thermal correction to Energy 0.374501 Eh
Thermal correction to Enthalpy 0.375445 Eh
Thermal correction to Gibbs Free Energy 0.300416 Eh
Sum of electronic and zero-point Energies -1288.289939 Eh
Sum of electronic and thermal Energies -1288.268426 Eh
Sum of electronic and thermal Enthalpies -1288.267481 Eh
Sum of electronic and thermal Free Energies -1288.342510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7561 2.9363 1.8890 4.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4847 -135.9561 -125.9639 5.9702 -1.9286 -7.6222

JOB |

Energies

Energy Value Units
SCF Done: -1288.64292655 Eh

Energy Value Units
HF -1288.6429265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7561 2.9363 1.8890 4.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4847 -135.9561 -125.9639 5.9702 -1.9286 -7.6222

JOB |

Energies

Energy Value Units
SCF Done: -1288.64292655 Eh

Energy Value Units
HF -1288.6429265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7561 2.9363 1.8890 4.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4847 -135.9561 -125.9639 5.9702 -1.9286 -7.6222

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1288.70298655 Eh

Energy Value Units
HF -1288.7029866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6445 2.8799 1.8766 4.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5512 -135.5564 -125.8117 5.5772 -1.8812 -7.5120

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