GENERAL INFO

Title: pyraclonil_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365282
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClN6
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: -1369.50370385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6397 2.4979 -2.3700 9.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3927 -134.2178 -136.1992 -1.2047 -0.0770 -0.1468

JOB |

Energies

Energy Value Units
SCF Done: -1369.50370385 Eh
Zero-point correction 0.286907 Eh
Thermal correction to Energy 0.307164 Eh
Thermal correction to Enthalpy 0.308108 Eh
Thermal correction to Gibbs Free Energy 0.235530 Eh
Sum of electronic and zero-point Energies -1369.216797 Eh
Sum of electronic and thermal Energies -1369.196540 Eh
Sum of electronic and thermal Enthalpies -1369.195596 Eh
Sum of electronic and thermal Free Energies -1369.268174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6397 2.4979 -2.3700 9.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3926 -134.2178 -136.1992 -1.2047 -0.0770 -0.1468

JOB |

Energies

Energy Value Units
SCF Done: -1369.50370385 Eh

Energy Value Units
HF -1369.5037039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6397 2.4979 -2.3700 9.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3926 -134.2178 -136.1992 -1.2047 -0.0770 -0.1468

JOB |

Energies

Energy Value Units
SCF Done: -1369.50370385 Eh

Energy Value Units
HF -1369.5037039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6397 2.4979 -2.3700 9.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3926 -134.2178 -136.1992 -1.2047 -0.0770 -0.1468

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1369.57191532 Eh

Energy Value Units
HF -1369.5719153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6271 2.4674 -2.2878 9.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6384 -133.9915 -135.8569 -1.3174 -0.1106 -0.2463

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