GENERAL INFO

Title: azoxystrobin_E_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424453
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

JOB |

Energies

Energy Value Units
SCF Done: -1389.33683923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5461 0.3253 -1.5962 3.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0496 -155.4220 -178.4633 0.6435 4.4403 1.5594

JOB |

Energies

Energy Value Units
SCF Done: -1389.33683923 Eh
Zero-point correction 0.352518 Eh
Thermal correction to Energy 0.379298 Eh
Thermal correction to Enthalpy 0.380242 Eh
Thermal correction to Gibbs Free Energy 0.291925 Eh
Sum of electronic and zero-point Energies -1388.984321 Eh
Sum of electronic and thermal Energies -1388.957541 Eh
Sum of electronic and thermal Enthalpies -1388.956597 Eh
Sum of electronic and thermal Free Energies -1389.044914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5461 0.3253 -1.5962 3.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0496 -155.4220 -178.4633 0.6435 4.4403 1.5594

JOB |

Energies

Energy Value Units
SCF Done: -1389.33683923 Eh

Energy Value Units
HF -1389.3368392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5461 0.3253 -1.5962 3.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0496 -155.4220 -178.4633 0.6435 4.4403 1.5594

JOB |

Energies

Energy Value Units
SCF Done: -1389.33683923 Eh

Energy Value Units
HF -1389.3368392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5461 0.3253 -1.5962 3.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0496 -155.4220 -178.4633 0.6435 4.4403 1.5594

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.43906808 Eh

Energy Value Units
HF -1389.4390681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4620 0.2214 -1.6558 3.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0975 -155.4111 -178.3151 0.8614 4.3047 1.4175

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