GENERAL INFO

Title: 55-dibromoindigo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321974
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C16H8Br2N2O2
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: -6021.38784823 Eh

JOB |

Energies

Energy Value Units
SCF Done: -6021.38784823 Eh
Zero-point correction 0.208070 Eh
Thermal correction to Energy 0.225538 Eh
Thermal correction to Enthalpy 0.226482 Eh
Thermal correction to Gibbs Free Energy 0.160467 Eh
Sum of electronic and zero-point Energies -6021.179778 Eh
Sum of electronic and thermal Energies -6021.162310 Eh
Sum of electronic and thermal Enthalpies -6021.161366 Eh
Sum of electronic and thermal Free Energies -6021.227381 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
-146.1632 -156.5900 -152.6919 23.6899 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -6021.38784823 Eh

Energy Value Units
HF -6021.3878482 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
-146.1632 -156.5900 -152.6919 23.6899 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -6021.38784823 Eh

Energy Value Units
HF -6021.3878482 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
-146.1632 -156.5900 -152.6919 23.6899 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -6021.38784823 Eh

Energy Value Units
HF -6021.3878482 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
-146.1632 -156.5900 -152.6919 23.6899 -0.0000 0.0000

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