GENERAL INFO

Title: penconazole_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432035
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: -1589.32746410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9366 -2.3656 0.7640 2.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2292 -133.7301 -116.3475 -3.3181 -0.2279 0.3639

JOB |

Energies

Energy Value Units
SCF Done: -1589.32746410 Eh
Zero-point correction 0.263325 Eh
Thermal correction to Energy 0.280372 Eh
Thermal correction to Enthalpy 0.281316 Eh
Thermal correction to Gibbs Free Energy 0.215573 Eh
Sum of electronic and zero-point Energies -1589.064139 Eh
Sum of electronic and thermal Energies -1589.047092 Eh
Sum of electronic and thermal Enthalpies -1589.046148 Eh
Sum of electronic and thermal Free Energies -1589.111891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9366 -2.3656 0.7640 2.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2292 -133.7301 -116.3475 -3.3181 -0.2279 0.3639

JOB |

Energies

Energy Value Units
SCF Done: -1589.32746410 Eh

Energy Value Units
HF -1589.3274641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9366 -2.3656 0.7640 2.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2292 -133.7301 -116.3475 -3.3181 -0.2279 0.3639

JOB |

Energies

Energy Value Units
SCF Done: -1589.32746410 Eh

Energy Value Units
HF -1589.3274641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9366 -2.3656 0.7640 2.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2292 -133.7301 -116.3475 -3.3181 -0.2279 0.3639

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.38320163 Eh

Energy Value Units
HF -1589.3832016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9192 -2.3344 0.7532 2.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8305 -133.0136 -116.2300 -3.2106 -0.2200 0.4088

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