GENERAL INFO

Title: penconazole_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432034
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: -1589.32745376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6413 2.4539 0.2355 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0481 -132.5859 -116.8648 -4.3834 0.1491 2.0576

JOB |

Energies

Energy Value Units
SCF Done: -1589.32745376 Eh
Zero-point correction 0.263544 Eh
Thermal correction to Energy 0.280495 Eh
Thermal correction to Enthalpy 0.281439 Eh
Thermal correction to Gibbs Free Energy 0.215855 Eh
Sum of electronic and zero-point Energies -1589.063910 Eh
Sum of electronic and thermal Energies -1589.046959 Eh
Sum of electronic and thermal Enthalpies -1589.046014 Eh
Sum of electronic and thermal Free Energies -1589.111599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6413 2.4539 0.2355 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0481 -132.5859 -116.8648 -4.3834 0.1491 2.0576

JOB |

Energies

Energy Value Units
SCF Done: -1589.32745376 Eh

Energy Value Units
HF -1589.3274538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6413 2.4539 0.2355 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0481 -132.5859 -116.8648 -4.3834 0.1491 2.0576

JOB |

Energies

Energy Value Units
SCF Done: -1589.32745376 Eh

Energy Value Units
HF -1589.3274538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6413 2.4539 0.2355 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0481 -132.5859 -116.8648 -4.3834 0.1491 2.0576

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1589.38305230 Eh

Energy Value Units
HF -1589.3830523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6409 2.4168 0.2292 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6248 -131.9821 -116.6580 -4.2643 0.1354 1.9084

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