GENERAL INFO

Title: pyraclostrobin_CONF87_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423857
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H18ClN3O4
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: -1660.52623677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0435 -0.8309 -0.0376 2.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4051 -147.6557 -160.3212 -11.9344 -1.1302 -8.8652

JOB |

Energies

Energy Value Units
SCF Done: -1660.52623677 Eh
Zero-point correction 0.346282 Eh
Thermal correction to Energy 0.370794 Eh
Thermal correction to Enthalpy 0.371738 Eh
Thermal correction to Gibbs Free Energy 0.288911 Eh
Sum of electronic and zero-point Energies -1660.179955 Eh
Sum of electronic and thermal Energies -1660.155443 Eh
Sum of electronic and thermal Enthalpies -1660.154499 Eh
Sum of electronic and thermal Free Energies -1660.237325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0435 -0.8309 -0.0376 2.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4051 -147.6557 -160.3212 -11.9344 -1.1302 -8.8652

JOB |

Energies

Energy Value Units
SCF Done: -1660.52623677 Eh

Energy Value Units
HF -1660.5262368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0435 -0.8309 -0.0376 2.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4051 -147.6557 -160.3212 -11.9344 -1.1302 -8.8652

JOB |

Energies

Energy Value Units
SCF Done: -1660.52623677 Eh

Energy Value Units
HF -1660.5262368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0435 -0.8309 -0.0376 2.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4051 -147.6557 -160.3212 -11.9344 -1.1302 -8.8652

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1660.61837044 Eh

Energy Value Units
HF -1660.6183704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9505 -0.7732 -0.0067 2.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3183 -147.5174 -160.0696 -11.6041 -1.3907 -8.1662

Report data Creative Commons License
This HTML file Creative Commons License