GENERAL INFO

Title: 000252331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Br2O2
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: -411.358316232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4779 1.0739 3.3769 4.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9774 -81.7736 -78.9106 -5.5776 -5.7603 1.8979

JOB |

Energies

Energy Value Units
SCF Done: -411.358271126 Eh
Zero-point correction 0.152171 Eh
Thermal correction to Energy 0.164595 Eh
Thermal correction to Enthalpy 0.165539 Eh
Thermal correction to Gibbs Free Energy 0.110615 Eh
Sum of electronic and zero-point Energies -411.206100 Eh
Sum of electronic and thermal Energies -411.193677 Eh
Sum of electronic and thermal Enthalpies -411.192732 Eh
Sum of electronic and thermal Free Energies -411.247656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7660 0.5191 3.2826 4.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4515 -83.1352 -73.2252 -3.7168 -4.5969 1.0699

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