GENERAL INFO

Title: difenoconazole_RS_CONF54_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432505
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: -2044.94410458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5938 2.7139 0.8724 3.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4446 -168.9812 -171.0427 -10.2234 -4.6376 6.0244

JOB |

Energies

Energy Value Units
SCF Done: -2044.94410458 Eh
Zero-point correction 0.334216 Eh
Thermal correction to Energy 0.357566 Eh
Thermal correction to Enthalpy 0.358511 Eh
Thermal correction to Gibbs Free Energy 0.277217 Eh
Sum of electronic and zero-point Energies -2044.609888 Eh
Sum of electronic and thermal Energies -2044.586538 Eh
Sum of electronic and thermal Enthalpies -2044.585594 Eh
Sum of electronic and thermal Free Energies -2044.666888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5938 2.7139 0.8724 3.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4446 -168.9812 -171.0427 -10.2234 -4.6376 6.0244

JOB |

Energies

Energy Value Units
SCF Done: -2044.94410458 Eh

Energy Value Units
HF -2044.9441046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5938 2.7139 0.8724 3.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4446 -168.9812 -171.0427 -10.2234 -4.6376 6.0244

JOB |

Energies

Energy Value Units
SCF Done: -2044.94410458 Eh

Energy Value Units
HF -2044.9441046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5938 2.7139 0.8724 3.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4446 -168.9812 -171.0427 -10.2234 -4.6376 6.0244

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.03475471 Eh

Energy Value Units
HF -2045.0347547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6160 2.7075 0.8299 3.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1554 -168.5429 -170.4305 -9.5422 -4.6592 5.6972

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