GENERAL INFO

Title: myclobutanil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432108
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: -1261.28929633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6888 0.7211 -3.2974 5.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8465 -135.7810 -130.4464 -4.8576 -4.7787 7.4580

JOB |

Energies

Energy Value Units
SCF Done: -1261.28929633 Eh
Zero-point correction 0.299123 Eh
Thermal correction to Energy 0.318239 Eh
Thermal correction to Enthalpy 0.319183 Eh
Thermal correction to Gibbs Free Energy 0.248687 Eh
Sum of electronic and zero-point Energies -1260.990174 Eh
Sum of electronic and thermal Energies -1260.971057 Eh
Sum of electronic and thermal Enthalpies -1260.970113 Eh
Sum of electronic and thermal Free Energies -1261.040609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6888 0.7211 -3.2974 5.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8465 -135.7810 -130.4464 -4.8576 -4.7787 7.4580

JOB |

Energies

Energy Value Units
SCF Done: -1261.28929633 Eh

Energy Value Units
HF -1261.2892963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6888 0.7211 -3.2974 5.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8465 -135.7810 -130.4464 -4.8576 -4.7787 7.4580

JOB |

Energies

Energy Value Units
SCF Done: -1261.28929633 Eh

Energy Value Units
HF -1261.2892963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6888 0.7211 -3.2974 5.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8465 -135.7810 -130.4464 -4.8576 -4.7787 7.4580

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.34840607 Eh

Energy Value Units
HF -1261.3484061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6208 0.7382 -3.2837 4.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2976 -135.3720 -130.2851 -4.6061 -4.7549 7.4868

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