GENERAL INFO

Title: 000124591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Br 1 O 3
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -584.974823352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0052 -0.8281 3.4930 10.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4237 -92.5074 -97.2812 5.1119 6.2513 -0.0348

JOB |

Energies

Energy Value Units
SCF Done: -584.974816970 Eh
Zero-point correction 0.125788 Eh
Thermal correction to Energy 0.138080 Eh
Thermal correction to Enthalpy 0.139024 Eh
Thermal correction to Gibbs Free Energy 0.083793 Eh
Sum of electronic and zero-point Energies -584.849029 Eh
Sum of electronic and thermal Energies -584.836737 Eh
Sum of electronic and thermal Enthalpies -584.835793 Eh
Sum of electronic and thermal Free Energies -584.891024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0247 2.3680 3.1718 15.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2872 -93.2957 -94.3636 7.5549 0.7122 -1.1499

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