GENERAL INFO

Title: pethoxamid_CONF74_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369362
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: -1288.64292644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7579 2.9377 1.8891 4.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4835 -135.9570 -125.9655 5.9749 -1.9257 -7.6231

JOB |

Energies

Energy Value Units
SCF Done: -1288.64292644 Eh
Zero-point correction 0.352988 Eh
Thermal correction to Energy 0.374499 Eh
Thermal correction to Enthalpy 0.375443 Eh
Thermal correction to Gibbs Free Energy 0.300425 Eh
Sum of electronic and zero-point Energies -1288.289939 Eh
Sum of electronic and thermal Energies -1288.268428 Eh
Sum of electronic and thermal Enthalpies -1288.267484 Eh
Sum of electronic and thermal Free Energies -1288.342501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7579 2.9377 1.8891 4.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4835 -135.9570 -125.9655 5.9749 -1.9257 -7.6231

JOB |

Energies

Energy Value Units
SCF Done: -1288.64292644 Eh

Energy Value Units
HF -1288.6429264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7579 2.9377 1.8891 4.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4835 -135.9570 -125.9655 5.9748 -1.9257 -7.6231

JOB |

Energies

Energy Value Units
SCF Done: -1288.64292644 Eh

Energy Value Units
HF -1288.6429264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7579 2.9377 1.8891 4.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4835 -135.9570 -125.9655 5.9748 -1.9257 -7.6231

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1288.70298519 Eh

Energy Value Units
HF -1288.7029852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6463 2.8813 1.8766 4.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5501 -135.5572 -125.8132 5.5818 -1.8785 -7.5128

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