GENERAL INFO

Title: trifloxystrobin_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423711
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: -1483.86613157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 -3.5735 0.1572 3.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5680 -149.3976 -162.3322 -4.7943 0.2531 -0.6862

JOB |

Energies

Energy Value Units
SCF Done: -1483.86613157 Eh
Zero-point correction 0.363489 Eh
Thermal correction to Energy 0.390927 Eh
Thermal correction to Enthalpy 0.391871 Eh
Thermal correction to Gibbs Free Energy 0.303736 Eh
Sum of electronic and zero-point Energies -1483.502642 Eh
Sum of electronic and thermal Energies -1483.475205 Eh
Sum of electronic and thermal Enthalpies -1483.474260 Eh
Sum of electronic and thermal Free Energies -1483.562395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 -3.5735 0.1572 3.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5681 -149.3976 -162.3322 -4.7943 0.2531 -0.6862

JOB |

Energies

Energy Value Units
SCF Done: -1483.86613157 Eh

Energy Value Units
HF -1483.8661316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 -3.5735 0.1572 3.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5680 -149.3976 -162.3322 -4.7943 0.2531 -0.6862

JOB |

Energies

Energy Value Units
SCF Done: -1483.86613157 Eh

Energy Value Units
HF -1483.8661316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 -3.5735 0.1572 3.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5680 -149.3976 -162.3322 -4.7943 0.2531 -0.6862

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1483.96710243 Eh

Energy Value Units
HF -1483.9671024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 -3.4461 0.1716 3.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2287 -149.4774 -161.9781 -4.4357 0.1602 -0.6249

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