GENERAL INFO

Title: 000041893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 2 Br 6
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: -461.963340727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5940 1.0931 -0.1078 1.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6558 -141.3255 -149.8992 1.4964 -0.3220 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -461.963256809 Eh
Zero-point correction 0.082936 Eh
Thermal correction to Energy 0.099465 Eh
Thermal correction to Enthalpy 0.100409 Eh
Thermal correction to Gibbs Free Energy 0.033101 Eh
Sum of electronic and zero-point Energies -461.880321 Eh
Sum of electronic and thermal Energies -461.863792 Eh
Sum of electronic and thermal Enthalpies -461.862847 Eh
Sum of electronic and thermal Free Energies -461.930156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4881 1.1414 0.1287 1.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8074 -140.3822 -149.8746 -1.5412 -0.4813 0.2104

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