GENERAL INFO

Title: pyraclonil_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365281
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: -1369.50370386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6398 2.4984 -2.3689 9.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3887 -134.2182 -136.1977 -1.1995 -0.0809 -0.1469

JOB |

Energies

Energy Value Units
SCF Done: -1369.50370386 Eh
Zero-point correction 0.286908 Eh
Thermal correction to Energy 0.307166 Eh
Thermal correction to Enthalpy 0.308110 Eh
Thermal correction to Gibbs Free Energy 0.235519 Eh
Sum of electronic and zero-point Energies -1369.216796 Eh
Sum of electronic and thermal Energies -1369.196538 Eh
Sum of electronic and thermal Enthalpies -1369.195594 Eh
Sum of electronic and thermal Free Energies -1369.268185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6398 2.4984 -2.3689 9.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3887 -134.2182 -136.1977 -1.1995 -0.0809 -0.1469

JOB |

Energies

Energy Value Units
SCF Done: -1369.50370386 Eh

Energy Value Units
HF -1369.5037039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6398 2.4984 -2.3689 9.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3887 -134.2182 -136.1977 -1.1995 -0.0809 -0.1469

JOB |

Energies

Energy Value Units
SCF Done: -1369.50370386 Eh

Energy Value Units
HF -1369.5037039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6398 2.4984 -2.3689 9.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3887 -134.2182 -136.1977 -1.1995 -0.0809 -0.1469

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1369.57191586 Eh

Energy Value Units
HF -1369.5719159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6272 2.4679 -2.2867 9.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6344 -133.9921 -135.8553 -1.3122 -0.1144 -0.2465

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