GENERAL INFO

Title: 66-dibromoindigo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321973
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: -6021.38915992 Eh

JOB |

Energies

Energy Value Units
SCF Done: -6021.38915992 Eh
Zero-point correction 0.207973 Eh
Thermal correction to Energy 0.225412 Eh
Thermal correction to Enthalpy 0.226357 Eh
Thermal correction to Gibbs Free Energy 0.160434 Eh
Sum of electronic and zero-point Energies -6021.181187 Eh
Sum of electronic and thermal Energies -6021.163748 Eh
Sum of electronic and thermal Enthalpies -6021.162803 Eh
Sum of electronic and thermal Free Energies -6021.228726 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
-147.5983 -148.2382 -152.6944 -2.0031 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -6021.38915992 Eh

Energy Value Units
HF -6021.3891599 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
-147.5983 -148.2382 -152.6944 -2.0031 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -6021.38915992 Eh

Energy Value Units
HF -6021.3891599 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
-147.5983 -148.2382 -152.6944 -2.0031 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -6021.38915992 Eh

Energy Value Units
HF -6021.3891599 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
-147.5983 -148.2382 -152.6944 -2.0031 0.0000 -0.0000

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