GENERAL INFO

Title: coumoxystrobin_CONF101_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424338
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
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: -1459.46356494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2980 -5.0854 1.2305 5.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3319 -198.9748 -187.1059 32.6127 -21.4461 10.7705

JOB |

Energies

Energy Value Units
SCF Done: -1459.46356494 Eh
Zero-point correction 0.489399 Eh
Thermal correction to Energy 0.520047 Eh
Thermal correction to Enthalpy 0.520991 Eh
Thermal correction to Gibbs Free Energy 0.427863 Eh
Sum of electronic and zero-point Energies -1458.974166 Eh
Sum of electronic and thermal Energies -1458.943518 Eh
Sum of electronic and thermal Enthalpies -1458.942574 Eh
Sum of electronic and thermal Free Energies -1459.035702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2980 -5.0854 1.2305 5.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3319 -198.9748 -187.1059 32.6127 -21.4461 10.7705

JOB |

Energies

Energy Value Units
SCF Done: -1459.46356494 Eh

Energy Value Units
HF -1459.4635649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2980 -5.0854 1.2305 5.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3319 -198.9748 -187.1059 32.6127 -21.4461 10.7705

JOB |

Energies

Energy Value Units
SCF Done: -1459.46356494 Eh

Energy Value Units
HF -1459.4635649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2980 -5.0854 1.2305 5.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3319 -198.9748 -187.1059 32.6127 -21.4461 10.7705

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1459.56413727 Eh

Energy Value Units
HF -1459.5641373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3578 -4.8842 1.1371 5.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1080 -198.9713 -186.7699 32.4310 -21.0759 10.8607

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