GENERAL INFO

Title: azaconazole_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432640
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11Cl2N3O2
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: -1699.25368521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3389 -2.8309 0.9092 3.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2090 -121.3160 -119.2332 -0.2447 5.4796 -3.4391

JOB |

Energies

Energy Value Units
SCF Done: -1699.25368521 Eh
Zero-point correction 0.222169 Eh
Thermal correction to Energy 0.238331 Eh
Thermal correction to Enthalpy 0.239275 Eh
Thermal correction to Gibbs Free Energy 0.175997 Eh
Sum of electronic and zero-point Energies -1699.031516 Eh
Sum of electronic and thermal Energies -1699.015354 Eh
Sum of electronic and thermal Enthalpies -1699.014410 Eh
Sum of electronic and thermal Free Energies -1699.077689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3389 -2.8309 0.9092 3.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2090 -121.3160 -119.2332 -0.2447 5.4796 -3.4391

JOB |

Energies

Energy Value Units
SCF Done: -1699.25368521 Eh

Energy Value Units
HF -1699.2536852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3389 -2.8309 0.9092 3.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2090 -121.3160 -119.2332 -0.2447 5.4796 -3.4391

JOB |

Energies

Energy Value Units
SCF Done: -1699.25368521 Eh

Energy Value Units
HF -1699.2536852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3389 -2.8309 0.9092 3.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2090 -121.3160 -119.2332 -0.2447 5.4796 -3.4391

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1699.31937089 Eh

Energy Value Units
HF -1699.3193709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2761 -2.7505 0.8606 3.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6146 -121.0542 -118.9185 -0.2272 5.2352 -3.1508

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