GENERAL INFO

Title: 000016357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Br 1 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: -564.440618999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2540 5.7078 -0.0002 6.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4132 -79.8408 -84.5301 8.9019 0.0005 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -564.440668979 Eh
Zero-point correction 0.129835 Eh
Thermal correction to Energy 0.141112 Eh
Thermal correction to Enthalpy 0.142056 Eh
Thermal correction to Gibbs Free Energy 0.091539 Eh
Sum of electronic and zero-point Energies -564.310834 Eh
Sum of electronic and thermal Energies -564.299557 Eh
Sum of electronic and thermal Enthalpies -564.298613 Eh
Sum of electronic and thermal Free Energies -564.349130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5945 -5.9259 0.0002 6.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3471 -81.9336 -84.5297 -16.4938 0.0000 -0.0010

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