GENERAL INFO

Title: barban_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370195
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H9Cl2NO2
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: -1550.42351040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0473 4.4317 -0.0013 4.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8743 -99.7321 -112.0500 -5.9977 -0.0052 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1550.42351040 Eh
Zero-point correction 0.179180 Eh
Thermal correction to Energy 0.194543 Eh
Thermal correction to Enthalpy 0.195487 Eh
Thermal correction to Gibbs Free Energy 0.133032 Eh
Sum of electronic and zero-point Energies -1550.244330 Eh
Sum of electronic and thermal Energies -1550.228968 Eh
Sum of electronic and thermal Enthalpies -1550.228024 Eh
Sum of electronic and thermal Free Energies -1550.290478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0473 4.4317 -0.0013 4.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8743 -99.7321 -112.0500 -5.9977 -0.0052 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1550.42351040 Eh

Energy Value Units
HF -1550.4235104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0473 4.4317 -0.0013 4.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8744 -99.7321 -112.0500 -5.9977 -0.0052 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1550.42351040 Eh

Energy Value Units
HF -1550.4235104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0473 4.4317 -0.0013 4.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8744 -99.7321 -112.0500 -5.9977 -0.0052 -0.0024

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1550.48041422 Eh

Energy Value Units
HF -1550.4804142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0474 4.3980 -0.0013 4.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7843 -99.6646 -111.4331 -5.7015 -0.0053 -0.0024

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