GENERAL INFO

Title: myclobutanil_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432105
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17ClN4
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: -1261.28910444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4838 1.1345 -2.0460 3.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6487 -123.7426 -134.5886 6.4580 -5.6910 0.9456

JOB |

Energies

Energy Value Units
SCF Done: -1261.28910444 Eh
Zero-point correction 0.299456 Eh
Thermal correction to Energy 0.318460 Eh
Thermal correction to Enthalpy 0.319404 Eh
Thermal correction to Gibbs Free Energy 0.249288 Eh
Sum of electronic and zero-point Energies -1260.989648 Eh
Sum of electronic and thermal Energies -1260.970645 Eh
Sum of electronic and thermal Enthalpies -1260.969701 Eh
Sum of electronic and thermal Free Energies -1261.039816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4838 1.1345 -2.0460 3.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6487 -123.7426 -134.5886 6.4580 -5.6910 0.9456

JOB |

Energies

Energy Value Units
SCF Done: -1261.28910444 Eh

Energy Value Units
HF -1261.2891044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4838 1.1345 -2.0460 3.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6487 -123.7426 -134.5886 6.4580 -5.6910 0.9456

JOB |

Energies

Energy Value Units
SCF Done: -1261.28910444 Eh

Energy Value Units
HF -1261.2891044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4838 1.1345 -2.0460 3.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6487 -123.7426 -134.5886 6.4580 -5.6910 0.9456

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.34817718 Eh

Energy Value Units
HF -1261.3481772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4433 1.1453 -2.0615 3.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8790 -123.3782 -134.4040 6.3303 -5.6831 1.1259

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