GENERAL INFO

Title: trifloxystrobin_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423712
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: -1483.86613156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0711 -3.5737 0.1571 3.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5676 -149.3972 -162.3340 -4.7954 0.2557 -0.6866

JOB |

Energies

Energy Value Units
SCF Done: -1483.86613156 Eh
Zero-point correction 0.363490 Eh
Thermal correction to Energy 0.390928 Eh
Thermal correction to Enthalpy 0.391873 Eh
Thermal correction to Gibbs Free Energy 0.303731 Eh
Sum of electronic and zero-point Energies -1483.502641 Eh
Sum of electronic and thermal Energies -1483.475203 Eh
Sum of electronic and thermal Enthalpies -1483.474259 Eh
Sum of electronic and thermal Free Energies -1483.562400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0711 -3.5737 0.1571 3.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5676 -149.3972 -162.3340 -4.7954 0.2557 -0.6866

JOB |

Energies

Energy Value Units
SCF Done: -1483.86613156 Eh

Energy Value Units
HF -1483.8661316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0711 -3.5737 0.1571 3.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5676 -149.3972 -162.3340 -4.7954 0.2557 -0.6866

JOB |

Energies

Energy Value Units
SCF Done: -1483.86613156 Eh

Energy Value Units
HF -1483.8661316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0711 -3.5737 0.1571 3.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5676 -149.3972 -162.3340 -4.7954 0.2557 -0.6866

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1483.96710305 Eh

Energy Value Units
HF -1483.967103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0137 -3.4462 0.1714 3.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2282 -149.4772 -161.9797 -4.4366 0.1627 -0.6253

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