GENERAL INFO

Title: 000221012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br2O3
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: -751.696446695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1218 -0.8515 -1.6714 2.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6905 -129.6980 -127.8765 -1.3280 -3.1733 -2.9590

JOB |

Energies

Energy Value Units
SCF Done: -751.696482730 Eh
Zero-point correction 0.174466 Eh
Thermal correction to Energy 0.190402 Eh
Thermal correction to Enthalpy 0.191347 Eh
Thermal correction to Gibbs Free Energy 0.128493 Eh
Sum of electronic and zero-point Energies -751.522017 Eh
Sum of electronic and thermal Energies -751.506080 Eh
Sum of electronic and thermal Enthalpies -751.505136 Eh
Sum of electronic and thermal Free Energies -751.567990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7501 -1.2603 0.3551 2.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6842 -128.6507 -125.0602 8.4966 -1.7581 -2.6492

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