GENERAL INFO

Title: boscalid_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424370
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12Cl2N2O
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: -1798.60256551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4652 0.4894 1.3954 1.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3979 -154.0235 -144.8168 -13.1863 9.2362 -2.4356

JOB |

Energies

Energy Value Units
SCF Done: -1798.60256551 Eh
Zero-point correction 0.257354 Eh
Thermal correction to Energy 0.276390 Eh
Thermal correction to Enthalpy 0.277334 Eh
Thermal correction to Gibbs Free Energy 0.206312 Eh
Sum of electronic and zero-point Energies -1798.345212 Eh
Sum of electronic and thermal Energies -1798.326176 Eh
Sum of electronic and thermal Enthalpies -1798.325232 Eh
Sum of electronic and thermal Free Energies -1798.396253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4652 0.4894 1.3954 1.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3979 -154.0235 -144.8168 -13.1863 9.2362 -2.4356

JOB |

Energies

Energy Value Units
SCF Done: -1798.60256551 Eh

Energy Value Units
HF -1798.6025655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4652 0.4894 1.3954 1.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3979 -154.0235 -144.8168 -13.1863 9.2362 -2.4356

JOB |

Energies

Energy Value Units
SCF Done: -1798.60256551 Eh

Energy Value Units
HF -1798.6025655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4652 0.4894 1.3954 1.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3979 -154.0235 -144.8168 -13.1863 9.2362 -2.4356

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.67535664 Eh

Energy Value Units
HF -1798.6753566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4358 0.3893 1.3218 1.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5345 -153.6615 -144.2992 -12.9612 8.8352 -2.2398

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