GENERAL INFO

Title: 000029728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Br 2 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: -410.132823424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7950 -1.0236 -1.1292 2.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8458 -79.5398 -78.7197 -11.0189 3.7166 -0.4651

JOB |

Energies

Energy Value Units
SCF Done: -410.132824835 Eh
Zero-point correction 0.129232 Eh
Thermal correction to Energy 0.141163 Eh
Thermal correction to Enthalpy 0.142107 Eh
Thermal correction to Gibbs Free Energy 0.086426 Eh
Sum of electronic and zero-point Energies -410.003592 Eh
Sum of electronic and thermal Energies -409.991662 Eh
Sum of electronic and thermal Enthalpies -409.990718 Eh
Sum of electronic and thermal Free Energies -410.046399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7462 -1.4439 -0.6404 2.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5739 -78.9369 -77.6798 -5.5156 9.0922 -0.0606

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