GENERAL INFO

Title: 000098157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -411.360095532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3726 0.2163 0.6900 1.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9085 -84.2750 -83.1313 0.5777 0.8635 -0.4694

JOB |

Energies

Energy Value Units
SCF Done: -411.360147214 Eh
Zero-point correction 0.152092 Eh
Thermal correction to Energy 0.164836 Eh
Thermal correction to Enthalpy 0.165781 Eh
Thermal correction to Gibbs Free Energy 0.109649 Eh
Sum of electronic and zero-point Energies -411.208056 Eh
Sum of electronic and thermal Energies -411.195311 Eh
Sum of electronic and thermal Enthalpies -411.194367 Eh
Sum of electronic and thermal Free Energies -411.250498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3294 -0.4325 -0.6727 1.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6259 -76.9745 -83.2896 -9.9386 -0.4390 0.3378

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