GENERAL INFO

Title: metalaxyl_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380959
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: -940.210715988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7101 -1.2083 1.3832 1.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1130 -118.0856 -117.3025 -0.3061 2.5393 -0.3379

JOB |

Energies

Energy Value Units
SCF Done: -940.210715988 Eh
Zero-point correction 0.342366 Eh
Thermal correction to Energy 0.363926 Eh
Thermal correction to Enthalpy 0.364870 Eh
Thermal correction to Gibbs Free Energy 0.291663 Eh
Sum of electronic and zero-point Energies -939.868350 Eh
Sum of electronic and thermal Energies -939.846790 Eh
Sum of electronic and thermal Enthalpies -939.845846 Eh
Sum of electronic and thermal Free Energies -939.919053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7101 -1.2083 1.3832 1.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1130 -118.0857 -117.3025 -0.3061 2.5393 -0.3379

JOB |

Energies

Energy Value Units
SCF Done: -940.210715988 Eh

Energy Value Units
HF -940.210716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7101 -1.2083 1.3832 1.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1130 -118.0856 -117.3025 -0.3061 2.5393 -0.3379

JOB |

Energies

Energy Value Units
SCF Done: -940.210715988 Eh

Energy Value Units
HF -940.210716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7101 -1.2083 1.3832 1.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1130 -118.0856 -117.3025 -0.3061 2.5393 -0.3379

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -940.274940759 Eh

Energy Value Units
HF -940.2749408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7819 -1.1774 1.4170 2.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2504 -118.1274 -117.1462 -0.4709 2.7824 -0.4402

Report data Creative Commons License
This HTML file Creative Commons License