GENERAL INFO

Title: trifloxystrobin_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423710
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
1.5865 -0.6587 1.0362 2.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9697 -148.0464 -161.2818 2.2837 -2.5986 -3.1157

JOB |

Energies

Energy Value Units
SCF Done: -1483.86502905 Eh
Zero-point correction 0.363327 Eh
Thermal correction to Energy 0.390900 Eh
Thermal correction to Enthalpy 0.391844 Eh
Thermal correction to Gibbs Free Energy 0.302573 Eh
Sum of electronic and zero-point Energies -1483.501702 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 -1483.562456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5865 -0.6587 1.0362 2.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9697 -148.0464 -161.2818 2.2837 -2.5986 -3.1157

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
1.5865 -0.6587 1.0362 2.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9697 -148.0464 -161.2818 2.2837 -2.5986 -3.1157

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
1.5865 -0.6587 1.0362 2.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9697 -148.0464 -161.2818 2.2837 -2.5986 -3.1157

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1483.96611941 Eh

Energy Value Units
HF -1483.9661194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4167 -0.6134 1.0130 1.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6558 -148.2557 -160.9581 2.0276 -2.2959 -2.9908

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