GENERAL INFO

Title: trifloxystrobin_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423713
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: -1483.86502905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5870 -0.6585 1.0367 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9719 -148.0462 -161.2806 2.2799 -2.5983 -3.1153

JOB |

Energies

Energy Value Units
SCF Done: -1483.86502905 Eh
Zero-point correction 0.363326 Eh
Thermal correction to Energy 0.390900 Eh
Thermal correction to Enthalpy 0.391844 Eh
Thermal correction to Gibbs Free Energy 0.302561 Eh
Sum of electronic and zero-point Energies -1483.501703 Eh
Sum of electronic and thermal Energies -1483.474129 Eh
Sum of electronic and thermal Enthalpies -1483.473185 Eh
Sum of electronic and thermal Free Energies -1483.562468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5870 -0.6585 1.0367 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9719 -148.0462 -161.2806 2.2799 -2.5983 -3.1153

JOB |

Energies

Energy Value Units
SCF Done: -1483.86502905 Eh

Energy Value Units
HF -1483.865029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5870 -0.6585 1.0367 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9719 -148.0462 -161.2806 2.2799 -2.5983 -3.1153

JOB |

Energies

Energy Value Units
SCF Done: -1483.86502905 Eh

Energy Value Units
HF -1483.865029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5870 -0.6585 1.0367 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9719 -148.0462 -161.2806 2.2799 -2.5983 -3.1153

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1483.96611976 Eh

Energy Value Units
HF -1483.9661198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4172 -0.6133 1.0134 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6579 -148.2555 -160.9570 2.0239 -2.2956 -2.9904

Report data Creative Commons License
This HTML file Creative Commons License