GENERAL INFO

Title: propiconazole_RS_CONF75_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431973
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17Cl2N3O2
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: -1817.24503342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9261 2.5467 0.7569 2.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2979 -144.4197 -144.7925 10.9270 4.0871 2.7810

JOB |

Energies

Energy Value Units
SCF Done: -1817.24503342 Eh
Zero-point correction 0.306806 Eh
Thermal correction to Energy 0.327146 Eh
Thermal correction to Enthalpy 0.328090 Eh
Thermal correction to Gibbs Free Energy 0.254766 Eh
Sum of electronic and zero-point Energies -1816.938227 Eh
Sum of electronic and thermal Energies -1816.917887 Eh
Sum of electronic and thermal Enthalpies -1816.916943 Eh
Sum of electronic and thermal Free Energies -1816.990268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9261 2.5467 0.7569 2.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2978 -144.4197 -144.7925 10.9270 4.0871 2.7810

JOB |

Energies

Energy Value Units
SCF Done: -1817.24503342 Eh

Energy Value Units
HF -1817.2450334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9261 2.5467 0.7569 2.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2979 -144.4197 -144.7925 10.9270 4.0871 2.7810

JOB |

Energies

Energy Value Units
SCF Done: -1817.24503342 Eh

Energy Value Units
HF -1817.2450334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9261 2.5467 0.7569 2.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2979 -144.4197 -144.7925 10.9270 4.0871 2.7810

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1817.31751112 Eh

Energy Value Units
HF -1817.3175111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9331 2.4672 0.7398 2.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9426 -144.0539 -144.2537 10.6741 3.8870 2.6263

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