GENERAL INFO

Title: trifloxystrobin_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423714
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19F3N2O4
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: -1483.86502902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5871 -0.6585 1.0365 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9702 -148.0470 -161.2782 2.2773 -2.6007 -3.1154

JOB |

Energies

Energy Value Units
SCF Done: -1483.86502902 Eh
Zero-point correction 0.363325 Eh
Thermal correction to Energy 0.390898 Eh
Thermal correction to Enthalpy 0.391842 Eh
Thermal correction to Gibbs Free Energy 0.302570 Eh
Sum of electronic and zero-point Energies -1483.501704 Eh
Sum of electronic and thermal Energies -1483.474131 Eh
Sum of electronic and thermal Enthalpies -1483.473187 Eh
Sum of electronic and thermal Free Energies -1483.562459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5871 -0.6585 1.0365 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9702 -148.0470 -161.2782 2.2773 -2.6007 -3.1154

JOB |

Energies

Energy Value Units
SCF Done: -1483.86502902 Eh

Energy Value Units
HF -1483.865029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5871 -0.6585 1.0365 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9702 -148.0470 -161.2782 2.2773 -2.6007 -3.1154

JOB |

Energies

Energy Value Units
SCF Done: -1483.86502902 Eh

Energy Value Units
HF -1483.865029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5871 -0.6585 1.0365 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9702 -148.0470 -161.2782 2.2773 -2.6007 -3.1154

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1483.96611880 Eh

Energy Value Units
HF -1483.9661188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4172 -0.6132 1.0132 1.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6563 -148.2562 -160.9548 2.0213 -2.2979 -2.9906

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