GENERAL INFO

Title: metalaxyl_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380960
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: -940.210151241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1497 -2.3989 -2.5393 4.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3366 -121.8517 -119.5763 3.9726 1.4325 -4.3166

JOB |

Energies

Energy Value Units
SCF Done: -940.210151241 Eh
Zero-point correction 0.341875 Eh
Thermal correction to Energy 0.363534 Eh
Thermal correction to Enthalpy 0.364478 Eh
Thermal correction to Gibbs Free Energy 0.290982 Eh
Sum of electronic and zero-point Energies -939.868277 Eh
Sum of electronic and thermal Energies -939.846617 Eh
Sum of electronic and thermal Enthalpies -939.845673 Eh
Sum of electronic and thermal Free Energies -939.919169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1497 -2.3989 -2.5393 4.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3366 -121.8517 -119.5763 3.9726 1.4325 -4.3166

JOB |

Energies

Energy Value Units
SCF Done: -940.210151241 Eh

Energy Value Units
HF -940.2101512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1497 -2.3989 -2.5393 4.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3366 -121.8517 -119.5763 3.9726 1.4325 -4.3166

JOB |

Energies

Energy Value Units
SCF Done: -940.210151241 Eh

Energy Value Units
HF -940.2101512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1497 -2.3989 -2.5393 4.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3366 -121.8517 -119.5763 3.9726 1.4325 -4.3166

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -940.274781640 Eh

Energy Value Units
HF -940.2747816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1162 -2.3224 -2.4651 3.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7598 -121.5913 -119.2879 3.9019 1.6453 -3.7293

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