GENERAL INFO

Title: 66-dicloroindigo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321972
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C16H8Cl2N2O2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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 C2H NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -1793.69279626 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1793.69279626 Eh
Zero-point correction 0.209099 Eh
Thermal correction to Energy 0.226005 Eh
Thermal correction to Enthalpy 0.226949 Eh
Thermal correction to Gibbs Free Energy 0.163672 Eh
Sum of electronic and zero-point Energies -1793.483697 Eh
Sum of electronic and thermal Energies -1793.466792 Eh
Sum of electronic and thermal Enthalpies -1793.465847 Eh
Sum of electronic and thermal Free Energies -1793.529124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5650 -138.1573 -140.5874 3.2054 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1793.69279626 Eh

Energy Value Units
HF -1793.6927963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5650 -138.1573 -140.5874 3.2053 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1793.69279626 Eh

Energy Value Units
HF -1793.6927963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5650 -138.1573 -140.5874 3.2053 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1793.69279626 Eh

Energy Value Units
HF -1793.6927963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5650 -138.1573 -140.5874 3.2053 -0.0000 0.0000

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