GENERAL INFO

Title: difenoconazole_RS_CONF61_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432503
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17Cl2N3O3
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: -2044.94401786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0116 1.0596 2.1483 3.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8237 -176.6112 -161.5340 1.5150 7.8891 0.9824

JOB |

Energies

Energy Value Units
SCF Done: -2044.94401786 Eh
Zero-point correction 0.334198 Eh
Thermal correction to Energy 0.357559 Eh
Thermal correction to Enthalpy 0.358503 Eh
Thermal correction to Gibbs Free Energy 0.277192 Eh
Sum of electronic and zero-point Energies -2044.609820 Eh
Sum of electronic and thermal Energies -2044.586459 Eh
Sum of electronic and thermal Enthalpies -2044.585514 Eh
Sum of electronic and thermal Free Energies -2044.666826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0116 1.0596 2.1483 3.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8236 -176.6112 -161.5340 1.5150 7.8891 0.9824

JOB |

Energies

Energy Value Units
SCF Done: -2044.94401786 Eh

Energy Value Units
HF -2044.9440179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0116 1.0596 2.1483 3.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8236 -176.6112 -161.5340 1.5150 7.8891 0.9824

JOB |

Energies

Energy Value Units
SCF Done: -2044.94401786 Eh

Energy Value Units
HF -2044.9440179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0116 1.0596 2.1483 3.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8236 -176.6112 -161.5340 1.5150 7.8891 0.9824

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.03463042 Eh

Energy Value Units
HF -2045.0346304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0076 1.1286 2.0656 3.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2835 -175.8079 -161.4732 1.3229 7.6755 0.9678

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