GENERAL INFO

Title: metalaxyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380961
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H21NO4
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: -940.211690759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6866 -2.2580 -0.6843 2.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5213 -117.9974 -120.5040 -0.4320 -5.1067 -1.6735

JOB |

Energies

Energy Value Units
SCF Done: -940.211690759 Eh
Zero-point correction 0.342546 Eh
Thermal correction to Energy 0.363925 Eh
Thermal correction to Enthalpy 0.364869 Eh
Thermal correction to Gibbs Free Energy 0.292764 Eh
Sum of electronic and zero-point Energies -939.869144 Eh
Sum of electronic and thermal Energies -939.847766 Eh
Sum of electronic and thermal Enthalpies -939.846821 Eh
Sum of electronic and thermal Free Energies -939.918926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6866 -2.2580 -0.6843 2.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5213 -117.9974 -120.5040 -0.4320 -5.1067 -1.6735

JOB |

Energies

Energy Value Units
SCF Done: -940.211690759 Eh

Energy Value Units
HF -940.2116908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6866 -2.2580 -0.6843 2.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5213 -117.9974 -120.5040 -0.4320 -5.1067 -1.6735

JOB |

Energies

Energy Value Units
SCF Done: -940.211690759 Eh

Energy Value Units
HF -940.2116908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6866 -2.2580 -0.6843 2.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5213 -117.9974 -120.5040 -0.4320 -5.1067 -1.6735

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -940.275963869 Eh

Energy Value Units
HF -940.2759639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7505 -2.2415 -0.6493 2.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8607 -117.6262 -120.4635 -0.8505 -4.8297 -1.6700

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