GENERAL INFO

Title: imazamox_CONF45_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431277
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N3O4
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: -1048.55024374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3338 2.2105 0.9070 5.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0803 -141.7413 -133.6344 -9.3325 0.0975 7.5074

JOB |

Energies

Energy Value Units
SCF Done: -1048.55024374 Eh
Zero-point correction 0.330906 Eh
Thermal correction to Energy 0.352994 Eh
Thermal correction to Enthalpy 0.353938 Eh
Thermal correction to Gibbs Free Energy 0.278288 Eh
Sum of electronic and zero-point Energies -1048.219338 Eh
Sum of electronic and thermal Energies -1048.197250 Eh
Sum of electronic and thermal Enthalpies -1048.196306 Eh
Sum of electronic and thermal Free Energies -1048.271955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3338 2.2105 0.9070 5.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0803 -141.7413 -133.6344 -9.3325 0.0975 7.5074

JOB |

Energies

Energy Value Units
SCF Done: -1048.55024374 Eh

Energy Value Units
HF -1048.5502437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3338 2.2105 0.9070 5.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0803 -141.7413 -133.6344 -9.3325 0.0975 7.5074

JOB |

Energies

Energy Value Units
SCF Done: -1048.55024374 Eh

Energy Value Units
HF -1048.5502437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3338 2.2105 0.9070 5.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0803 -141.7413 -133.6344 -9.3325 0.0975 7.5074

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1048.62144807 Eh

Energy Value Units
HF -1048.6214481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2421 2.0564 0.9424 5.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9574 -141.4482 -133.1101 -9.5453 0.1663 7.3889

Report data Creative Commons License
This HTML file Creative Commons License