GENERAL INFO

Title: picoxystrobin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423886
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H16F3NO4
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: -1351.14423353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0883 1.0573 0.6642 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3093 -130.7741 -149.2123 -4.7924 -0.9098 2.7566

JOB |

Energies

Energy Value Units
SCF Done: -1351.14423353 Eh
Zero-point correction 0.314947 Eh
Thermal correction to Energy 0.339020 Eh
Thermal correction to Enthalpy 0.339964 Eh
Thermal correction to Gibbs Free Energy 0.258723 Eh
Sum of electronic and zero-point Energies -1350.829287 Eh
Sum of electronic and thermal Energies -1350.805213 Eh
Sum of electronic and thermal Enthalpies -1350.804269 Eh
Sum of electronic and thermal Free Energies -1350.885510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0883 1.0573 0.6642 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3093 -130.7741 -149.2123 -4.7924 -0.9098 2.7566

JOB |

Energies

Energy Value Units
SCF Done: -1351.14423353 Eh

Energy Value Units
HF -1351.1442335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0883 1.0573 0.6642 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3093 -130.7741 -149.2123 -4.7924 -0.9098 2.7566

JOB |

Energies

Energy Value Units
SCF Done: -1351.14423353 Eh

Energy Value Units
HF -1351.1442335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0883 1.0573 0.6642 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3093 -130.7741 -149.2123 -4.7924 -0.9098 2.7566

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.23826093 Eh

Energy Value Units
HF -1351.2382609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1445 0.9271 0.7161 1.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7510 -130.8680 -148.8442 -4.5694 -0.9135 2.8857

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