GENERAL INFO

Title: azoxystrobin_E_CONF166_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233888
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H17N3O5
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1389.36315847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9560 7.3859 5.1754 10.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2721 -178.1951 -158.8005 -32.7403 1.8386 -10.8417

JOB |

Energies

Energy Value Units
SCF Done: -1389.36315847 Eh
Zero-point correction 0.352417 Eh
Thermal correction to Energy 0.379156 Eh
Thermal correction to Enthalpy 0.380100 Eh
Thermal correction to Gibbs Free Energy 0.291622 Eh
Sum of electronic and zero-point Energies -1389.010742 Eh
Sum of electronic and thermal Energies -1388.984002 Eh
Sum of electronic and thermal Enthalpies -1388.983058 Eh
Sum of electronic and thermal Free Energies -1389.071536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9560 7.3859 5.1754 10.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2721 -178.1951 -158.8005 -32.7403 1.8386 -10.8417

JOB |

Energies

Energy Value Units
SCF Done: -1389.36315847 Eh

Energy Value Units
HF -1389.3631585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9560 7.3859 5.1754 10.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2721 -178.1951 -158.8005 -32.7403 1.8386 -10.8417

JOB |

Energies

Energy Value Units
SCF Done: -1389.36315847 Eh

Energy Value Units
HF -1389.3631585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9560 7.3859 5.1754 10.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2721 -178.1951 -158.8005 -32.7403 1.8386 -10.8417

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.46312156 Eh

Energy Value Units
HF -1389.4631216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0220 7.1984 5.1010 10.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2901 -178.0410 -158.7893 -32.2168 0.9865 -10.8745

Report data Creative Commons License
This HTML file Creative Commons License