GENERAL INFO

Title: penconazole_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432033
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: -1589.32641255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2264 4.0484 -2.0930 4.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4085 -131.1018 -116.2498 -4.1585 0.6505 -4.5026

JOB |

Energies

Energy Value Units
SCF Done: -1589.32641255 Eh
Zero-point correction 0.263043 Eh
Thermal correction to Energy 0.280247 Eh
Thermal correction to Enthalpy 0.281191 Eh
Thermal correction to Gibbs Free Energy 0.214601 Eh
Sum of electronic and zero-point Energies -1589.063369 Eh
Sum of electronic and thermal Energies -1589.046165 Eh
Sum of electronic and thermal Enthalpies -1589.045221 Eh
Sum of electronic and thermal Free Energies -1589.111812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2264 4.0484 -2.0930 4.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4085 -131.1018 -116.2498 -4.1585 0.6505 -4.5026

JOB |

Energies

Energy Value Units
SCF Done: -1589.32641255 Eh

Energy Value Units
HF -1589.3264125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2264 4.0484 -2.0930 4.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4085 -131.1018 -116.2498 -4.1585 0.6505 -4.5026

JOB |

Energies

Energy Value Units
SCF Done: -1589.32641255 Eh

Energy Value Units
HF -1589.3264125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2264 4.0484 -2.0930 4.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4085 -131.1018 -116.2498 -4.1585 0.6505 -4.5026

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.38247901 Eh

Energy Value Units
HF -1589.382479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2407 3.9737 -2.0339 4.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0304 -130.5100 -116.0829 -4.0632 0.6774 -4.3070

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