GENERAL INFO

Title: 000133625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 2 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -655.746635424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6605 -0.9425 1.0374 1.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7674 -110.4207 -119.4538 -3.9079 -8.2630 -7.3187

JOB |

Energies

Energy Value Units
SCF Done: -655.746588626 Eh
Zero-point correction 0.175994 Eh
Thermal correction to Energy 0.191603 Eh
Thermal correction to Enthalpy 0.192548 Eh
Thermal correction to Gibbs Free Energy 0.126498 Eh
Sum of electronic and zero-point Energies -655.570595 Eh
Sum of electronic and thermal Energies -655.554985 Eh
Sum of electronic and thermal Enthalpies -655.554041 Eh
Sum of electronic and thermal Free Energies -655.620091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5745 -1.1027 -0.9253 1.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7650 -107.7665 -121.1304 3.6335 -8.0383 5.7660

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