GENERAL INFO

Title: metalaxyl_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380950
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

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: -940.230413826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7811 -4.6781 0.9943 8.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5027 -121.6544 -115.6108 10.7739 -16.1537 -9.6630

JOB |

Energies

Energy Value Units
SCF Done: -940.230413826 Eh
Zero-point correction 0.342058 Eh
Thermal correction to Energy 0.363478 Eh
Thermal correction to Enthalpy 0.364422 Eh
Thermal correction to Gibbs Free Energy 0.291936 Eh
Sum of electronic and zero-point Energies -939.888356 Eh
Sum of electronic and thermal Energies -939.866936 Eh
Sum of electronic and thermal Enthalpies -939.865992 Eh
Sum of electronic and thermal Free Energies -939.938478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7811 -4.6781 0.9943 8.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5027 -121.6544 -115.6108 10.7739 -16.1537 -9.6630

JOB |

Energies

Energy Value Units
SCF Done: -940.230413826 Eh

Energy Value Units
HF -940.2304138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7811 -4.6781 0.9943 8.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5027 -121.6544 -115.6108 10.7739 -16.1537 -9.6630

JOB |

Energies

Energy Value Units
SCF Done: -940.230413826 Eh

Energy Value Units
HF -940.2304138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7811 -4.6781 0.9943 8.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5027 -121.6544 -115.6108 10.7739 -16.1537 -9.6630

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -940.292924511 Eh

Energy Value Units
HF -940.2929245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7545 -4.6066 1.1289 8.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9405 -121.3453 -115.3970 10.5129 -16.0794 -9.1459

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