GENERAL INFO

Title: 6-bromoindigo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321971
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nieto Faza, Olalla
Formula: C16H9BrN2O2
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -3448.08886195 Eh

JOB |

Energies

Energy Value Units
SCF Done: -3448.08886195 Eh
Zero-point correction 0.218221 Eh
Thermal correction to Energy 0.234166 Eh
Thermal correction to Enthalpy 0.235111 Eh
Thermal correction to Gibbs Free Energy 0.173072 Eh
Sum of electronic and zero-point Energies -3447.870641 Eh
Sum of electronic and thermal Energies -3447.854696 Eh
Sum of electronic and thermal Enthalpies -3447.853751 Eh
Sum of electronic and thermal Free Energies -3447.915790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0545 -1.3903 0.0000 2.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6800 -125.9436 -135.3763 10.0682 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3448.08886195 Eh

Energy Value Units
HF -3448.0888619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0545 -1.3903 -0.0000 2.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6799 -125.9436 -135.3763 10.0682 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3448.08886195 Eh

Energy Value Units
HF -3448.0888619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0545 -1.3903 -0.0000 2.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6800 -125.9436 -135.3763 10.0682 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3448.08886195 Eh

Energy Value Units
HF -3448.0888619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0545 -1.3903 0.0000 2.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6799 -125.9436 -135.3763 10.0682 -0.0000 0.0000

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