GENERAL INFO

Title: 000189658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 7
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: -552.056553391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5890 0.0002 -0.6815 0.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9221 -174.2997 -174.5116 -0.0008 0.0944 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -552.056535890 Eh
Zero-point correction 0.105965 Eh
Thermal correction to Energy 0.126315 Eh
Thermal correction to Enthalpy 0.127259 Eh
Thermal correction to Gibbs Free Energy 0.049455 Eh
Sum of electronic and zero-point Energies -551.950571 Eh
Sum of electronic and thermal Energies -551.930221 Eh
Sum of electronic and thermal Enthalpies -551.929277 Eh
Sum of electronic and thermal Free Energies -552.007081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6024 0.0001 0.6699 0.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9565 -174.2998 -174.2970 0.0000 0.2228 0.0002

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