GENERAL INFO

Title: quinclorac_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378059
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H5Cl2NO2
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: -1509.91603752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3792 -2.5146 1.4421 3.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3127 -87.6428 -105.2140 0.8504 4.2712 4.8575

JOB |

Energies

Energy Value Units
SCF Done: -1509.91603752 Eh
Zero-point correction 0.130134 Eh
Thermal correction to Energy 0.142474 Eh
Thermal correction to Enthalpy 0.143418 Eh
Thermal correction to Gibbs Free Energy 0.089852 Eh
Sum of electronic and zero-point Energies -1509.785903 Eh
Sum of electronic and thermal Energies -1509.773564 Eh
Sum of electronic and thermal Enthalpies -1509.772620 Eh
Sum of electronic and thermal Free Energies -1509.826185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3792 -2.5146 1.4421 3.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3127 -87.6428 -105.2140 0.8504 4.2712 4.8575

JOB |

Energies

Energy Value Units
SCF Done: -1509.91603752 Eh

Energy Value Units
HF -1509.9160375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3792 -2.5146 1.4421 3.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3127 -87.6428 -105.2140 0.8504 4.2712 4.8575

JOB |

Energies

Energy Value Units
SCF Done: -1509.91603752 Eh

Energy Value Units
HF -1509.9160375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3792 -2.5146 1.4421 3.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3127 -87.6428 -105.2140 0.8504 4.2712 4.8575

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1509.96886659 Eh

Energy Value Units
HF -1509.9688666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3705 -2.4444 1.4646 3.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0789 -87.7870 -104.4572 0.7506 4.2791 4.8941

Report data Creative Commons License
This HTML file Creative Commons License