GENERAL INFO

Title: metalaxyl_CONF53_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380958
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: -940.208921923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4187 -1.4053 3.4740 5.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4547 -127.9583 -116.2770 -4.0868 -13.9035 2.2833

JOB |

Energies

Energy Value Units
SCF Done: -940.208921923 Eh
Zero-point correction 0.341831 Eh
Thermal correction to Energy 0.363507 Eh
Thermal correction to Enthalpy 0.364451 Eh
Thermal correction to Gibbs Free Energy 0.290615 Eh
Sum of electronic and zero-point Energies -939.867091 Eh
Sum of electronic and thermal Energies -939.845415 Eh
Sum of electronic and thermal Enthalpies -939.844471 Eh
Sum of electronic and thermal Free Energies -939.918307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4187 -1.4053 3.4740 5.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4547 -127.9584 -116.2770 -4.0868 -13.9035 2.2833

JOB |

Energies

Energy Value Units
SCF Done: -940.208921923 Eh

Energy Value Units
HF -940.2089219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4187 -1.4053 3.4740 5.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4547 -127.9583 -116.2770 -4.0868 -13.9035 2.2833

JOB |

Energies

Energy Value Units
SCF Done: -940.208921923 Eh

Energy Value Units
HF -940.2089219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4187 -1.4053 3.4740 5.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4547 -127.9583 -116.2770 -4.0868 -13.9035 2.2833

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -940.273477076 Eh

Energy Value Units
HF -940.2734771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4596 -1.2896 3.3597 4.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9175 -127.2859 -116.1862 -4.0157 -13.5549 1.9780

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