GENERAL INFO

Title: difenoconazole_RR_CONF85_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432516
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: -2044.94351396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1776 -0.1980 2.3539 3.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3169 -174.3303 -163.4235 3.1796 -7.1176 -4.8461

JOB |

Energies

Energy Value Units
SCF Done: -2044.94351396 Eh
Zero-point correction 0.334127 Eh
Thermal correction to Energy 0.357534 Eh
Thermal correction to Enthalpy 0.358478 Eh
Thermal correction to Gibbs Free Energy 0.276945 Eh
Sum of electronic and zero-point Energies -2044.609387 Eh
Sum of electronic and thermal Energies -2044.585980 Eh
Sum of electronic and thermal Enthalpies -2044.585036 Eh
Sum of electronic and thermal Free Energies -2044.666569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1776 -0.1980 2.3539 3.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3169 -174.3303 -163.4235 3.1796 -7.1176 -4.8461

JOB |

Energies

Energy Value Units
SCF Done: -2044.94351396 Eh

Energy Value Units
HF -2044.943514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1776 -0.1980 2.3539 3.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3169 -174.3303 -163.4235 3.1795 -7.1176 -4.8461

JOB |

Energies

Energy Value Units
SCF Done: -2044.94351396 Eh

Energy Value Units
HF -2044.943514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1776 -0.1980 2.3539 3.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3169 -174.3303 -163.4235 3.1795 -7.1176 -4.8461

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.03411136 Eh

Energy Value Units
HF -2045.0341114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1670 -0.0928 2.3076 3.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7201 -173.6287 -163.2694 3.2561 -6.8864 -4.6040

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