GENERAL INFO

Title: myclobutanil_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432106
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: -1261.29060220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5967 0.2114 -0.7802 1.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2939 -136.0133 -131.5478 -3.6219 11.1493 7.6828

JOB |

Energies

Energy Value Units
SCF Done: -1261.29060220 Eh
Zero-point correction 0.299458 Eh
Thermal correction to Energy 0.318429 Eh
Thermal correction to Enthalpy 0.319373 Eh
Thermal correction to Gibbs Free Energy 0.249976 Eh
Sum of electronic and zero-point Energies -1260.991144 Eh
Sum of electronic and thermal Energies -1260.972174 Eh
Sum of electronic and thermal Enthalpies -1260.971229 Eh
Sum of electronic and thermal Free Energies -1261.040626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5967 0.2114 -0.7802 1.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2939 -136.0133 -131.5478 -3.6219 11.1493 7.6828

JOB |

Energies

Energy Value Units
SCF Done: -1261.29060220 Eh

Energy Value Units
HF -1261.2906022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5967 0.2114 -0.7802 1.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2939 -136.0133 -131.5478 -3.6219 11.1493 7.6828

JOB |

Energies

Energy Value Units
SCF Done: -1261.29060220 Eh

Energy Value Units
HF -1261.2906022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5967 0.2114 -0.7802 1.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2939 -136.0133 -131.5478 -3.6219 11.1493 7.6828

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.34958104 Eh

Energy Value Units
HF -1261.349581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5750 0.2428 -0.8450 1.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8143 -135.3661 -131.5492 -3.5258 11.1129 7.6389

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