GENERAL INFO

Title: dimoxystrobin_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424321
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H22N2O3
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: -1072.74189266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5842 -0.5133 1.9066 2.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1646 -126.1518 -137.4910 6.4445 -1.8957 -5.1693

JOB |

Energies

Energy Value Units
SCF Done: -1072.74189266 Eh
Zero-point correction 0.376847 Eh
Thermal correction to Energy 0.401160 Eh
Thermal correction to Enthalpy 0.402104 Eh
Thermal correction to Gibbs Free Energy 0.321343 Eh
Sum of electronic and zero-point Energies -1072.365046 Eh
Sum of electronic and thermal Energies -1072.340733 Eh
Sum of electronic and thermal Enthalpies -1072.339789 Eh
Sum of electronic and thermal Free Energies -1072.420550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5842 -0.5133 1.9066 2.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1646 -126.1518 -137.4910 6.4445 -1.8957 -5.1693

JOB |

Energies

Energy Value Units
SCF Done: -1072.74189266 Eh

Energy Value Units
HF -1072.7418927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5842 -0.5133 1.9066 2.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1646 -126.1518 -137.4910 6.4445 -1.8957 -5.1693

JOB |

Energies

Energy Value Units
SCF Done: -1072.74189266 Eh

Energy Value Units
HF -1072.7418927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5842 -0.5133 1.9066 2.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1646 -126.1518 -137.4910 6.4445 -1.8957 -5.1693

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1072.81626732 Eh

Energy Value Units
HF -1072.8162673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5008 -0.5147 1.8537 2.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9543 -126.5575 -137.4112 6.2795 -2.0267 -4.8945

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