GENERAL INFO

Title: penconazole_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432032
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H15Cl2N3
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: -1589.32712498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7653 -2.4080 0.1864 2.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0562 -132.4773 -118.7750 2.8395 -2.1176 4.1749

JOB |

Energies

Energy Value Units
SCF Done: -1589.32712498 Eh
Zero-point correction 0.263436 Eh
Thermal correction to Energy 0.280500 Eh
Thermal correction to Enthalpy 0.281444 Eh
Thermal correction to Gibbs Free Energy 0.215572 Eh
Sum of electronic and zero-point Energies -1589.063689 Eh
Sum of electronic and thermal Energies -1589.046625 Eh
Sum of electronic and thermal Enthalpies -1589.045681 Eh
Sum of electronic and thermal Free Energies -1589.111553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7653 -2.4080 0.1864 2.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0562 -132.4773 -118.7750 2.8395 -2.1176 4.1749

JOB |

Energies

Energy Value Units
SCF Done: -1589.32712498 Eh

Energy Value Units
HF -1589.327125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7653 -2.4080 0.1864 2.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0562 -132.4773 -118.7750 2.8395 -2.1176 4.1749

JOB |

Energies

Energy Value Units
SCF Done: -1589.32712498 Eh

Energy Value Units
HF -1589.327125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7653 -2.4080 0.1864 2.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0562 -132.4773 -118.7750 2.8395 -2.1176 4.1749

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.38286268 Eh

Energy Value Units
HF -1589.3828627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7513 -2.3738 0.1791 2.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6767 -131.8140 -118.5527 2.7307 -2.0310 3.9765

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