GENERAL INFO

Title: 000022705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -524.332439263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4785 1.1496 -0.7669 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6805 -100.9565 -93.7198 -0.4801 5.8194 -3.9153

JOB |

Energies

Energy Value Units
SCF Done: -524.332436430 Eh
Zero-point correction 0.148278 Eh
Thermal correction to Energy 0.161322 Eh
Thermal correction to Enthalpy 0.162266 Eh
Thermal correction to Gibbs Free Energy 0.105234 Eh
Sum of electronic and zero-point Energies -524.184158 Eh
Sum of electronic and thermal Energies -524.171115 Eh
Sum of electronic and thermal Enthalpies -524.170171 Eh
Sum of electronic and thermal Free Energies -524.227202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4486 -0.8208 -1.1505 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5722 -102.3520 -92.0688 3.3407 -5.1114 -0.0563

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