GENERAL INFO

Title: fenquinotrione_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377642
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H17ClN2O5
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: -1794.84501400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1845 -2.7431 1.7120 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6896 -171.7268 -182.8550 -17.0623 17.3700 -1.7711

JOB |

Energies

Energy Value Units
SCF Done: -1794.84501400 Eh
Zero-point correction 0.352468 Eh
Thermal correction to Energy 0.377797 Eh
Thermal correction to Enthalpy 0.378741 Eh
Thermal correction to Gibbs Free Energy 0.294213 Eh
Sum of electronic and zero-point Energies -1794.492546 Eh
Sum of electronic and thermal Energies -1794.467217 Eh
Sum of electronic and thermal Enthalpies -1794.466273 Eh
Sum of electronic and thermal Free Energies -1794.550801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1845 -2.7431 1.7120 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6895 -171.7268 -182.8550 -17.0623 17.3700 -1.7711

JOB |

Energies

Energy Value Units
SCF Done: -1794.84501400 Eh

Energy Value Units
HF -1794.845014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1845 -2.7431 1.7120 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6896 -171.7268 -182.8550 -17.0623 17.3700 -1.7711

JOB |

Energies

Energy Value Units
SCF Done: -1794.84501400 Eh

Energy Value Units
HF -1794.845014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1845 -2.7431 1.7120 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6896 -171.7268 -182.8550 -17.0623 17.3700 -1.7711

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.94399019 Eh

Energy Value Units
HF -1794.9439902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0402 -2.8080 1.7089 4.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5621 -171.5191 -182.2339 -16.6766 16.4947 -1.9764

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