GENERAL INFO

Title: pethoxamid_CONF89_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369360
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: -1288.64318996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8217 2.0731 1.6049 4.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2805 -131.1192 -125.2062 -1.1164 -4.6129 -7.4579

JOB |

Energies

Energy Value Units
SCF Done: -1288.64318996 Eh
Zero-point correction 0.353489 Eh
Thermal correction to Energy 0.374754 Eh
Thermal correction to Enthalpy 0.375698 Eh
Thermal correction to Gibbs Free Energy 0.301834 Eh
Sum of electronic and zero-point Energies -1288.289701 Eh
Sum of electronic and thermal Energies -1288.268436 Eh
Sum of electronic and thermal Enthalpies -1288.267492 Eh
Sum of electronic and thermal Free Energies -1288.341356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8217 2.0731 1.6049 4.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2805 -131.1192 -125.2062 -1.1164 -4.6129 -7.4579

JOB |

Energies

Energy Value Units
SCF Done: -1288.64318996 Eh

Energy Value Units
HF -1288.64319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8217 2.0731 1.6049 4.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2805 -131.1192 -125.2062 -1.1164 -4.6129 -7.4579

JOB |

Energies

Energy Value Units
SCF Done: -1288.64318996 Eh

Energy Value Units
HF -1288.64319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8217 2.0731 1.6049 4.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2805 -131.1192 -125.2062 -1.1164 -4.6129 -7.4579

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1288.70319692 Eh

Energy Value Units
HF -1288.7031969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7053 1.9776 1.6179 4.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8089 -130.8323 -125.1392 -1.2289 -4.5217 -7.3104

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