GENERAL INFO

Title: fenquinotrione_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377643
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: -1794.84501104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7319 -3.6140 -3.7535 5.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6826 -165.3234 -182.6831 -14.1575 -2.0822 9.2920

JOB |

Energies

Energy Value Units
SCF Done: -1794.84501104 Eh
Zero-point correction 0.352468 Eh
Thermal correction to Energy 0.377794 Eh
Thermal correction to Enthalpy 0.378738 Eh
Thermal correction to Gibbs Free Energy 0.294206 Eh
Sum of electronic and zero-point Energies -1794.492543 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 -1794.550805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7319 -3.6140 -3.7535 5.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6826 -165.3234 -182.6831 -14.1574 -2.0822 9.2920

JOB |

Energies

Energy Value Units
SCF Done: -1794.84501104 Eh

Energy Value Units
HF -1794.845011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7319 -3.6140 -3.7535 5.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6825 -165.3234 -182.6831 -14.1575 -2.0822 9.2920

JOB |

Energies

Energy Value Units
SCF Done: -1794.84501104 Eh

Energy Value Units
HF -1794.845011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7319 -3.6140 -3.7535 5.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6826 -165.3234 -182.6831 -14.1575 -2.0822 9.2920

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.94398660 Eh

Energy Value Units
HF -1794.9439866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6337 -3.6170 -3.5828 5.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8526 -165.5101 -182.0836 -14.0321 -2.3878 8.9773

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