GENERAL INFO

Title: 000084513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 2 O 1
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: -411.102727533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2489 1.0100 -0.0255 2.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3056 -87.4945 -86.4006 -2.8603 0.0684 0.0304

JOB |

Energies

Energy Value Units
SCF Done: -411.102701883 Eh
Zero-point correction 0.137108 Eh
Thermal correction to Energy 0.148956 Eh
Thermal correction to Enthalpy 0.149900 Eh
Thermal correction to Gibbs Free Energy 0.097184 Eh
Sum of electronic and zero-point Energies -410.965594 Eh
Sum of electronic and thermal Energies -410.953746 Eh
Sum of electronic and thermal Enthalpies -410.952802 Eh
Sum of electronic and thermal Free Energies -411.005518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8732 1.6033 0.0003 2.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7278 -73.6056 -86.3993 9.8198 -0.0001 0.0000

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