GENERAL INFO

Title: azoxystrobin_Z_CONF76_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233883
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: -1389.32877846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1451 -1.8333 -0.7872 4.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9725 -167.8670 -170.5611 2.4451 -17.8932 -0.4776

JOB |

Energies

Energy Value Units
SCF Done: -1389.32877846 Eh
Zero-point correction 0.352261 Eh
Thermal correction to Energy 0.379115 Eh
Thermal correction to Enthalpy 0.380059 Eh
Thermal correction to Gibbs Free Energy 0.290614 Eh
Sum of electronic and zero-point Energies -1388.976517 Eh
Sum of electronic and thermal Energies -1388.949664 Eh
Sum of electronic and thermal Enthalpies -1388.948719 Eh
Sum of electronic and thermal Free Energies -1389.038164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1451 -1.8333 -0.7872 4.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9725 -167.8670 -170.5611 2.4451 -17.8932 -0.4776

JOB |

Energies

Energy Value Units
SCF Done: -1389.32877846 Eh

Energy Value Units
HF -1389.3287785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1451 -1.8333 -0.7872 4.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9725 -167.8670 -170.5611 2.4451 -17.8932 -0.4776

JOB |

Energies

Energy Value Units
SCF Done: -1389.32877846 Eh

Energy Value Units
HF -1389.3287785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1451 -1.8333 -0.7872 4.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9725 -167.8670 -170.5611 2.4451 -17.8932 -0.4776

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.43106836 Eh

Energy Value Units
HF -1389.4310684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1909 -1.8710 -0.8449 4.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3033 -167.6709 -170.3808 2.6418 -17.5505 -0.2976

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