GENERAL INFO

Title: 000237771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Br2O
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: -488.425109690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5849 -1.8709 -1.9909 3.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7921 -102.6228 -92.3949 -2.8759 -9.9721 4.6103

JOB |

Energies

Energy Value Units
SCF Done: -488.425095048 Eh
Zero-point correction 0.170798 Eh
Thermal correction to Energy 0.184608 Eh
Thermal correction to Enthalpy 0.185552 Eh
Thermal correction to Gibbs Free Energy 0.126851 Eh
Sum of electronic and zero-point Energies -488.254297 Eh
Sum of electronic and thermal Energies -488.240487 Eh
Sum of electronic and thermal Enthalpies -488.239543 Eh
Sum of electronic and thermal Free Energies -488.298244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4945 -1.1548 -2.5317 3.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1274 -104.0458 -91.4800 1.9681 -9.2579 0.2479

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