GENERAL INFO

Title: 000229757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Br2O2
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: -601.630259900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7930 -1.9479 -4.1399 5.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1084 -104.1613 -106.3190 9.0743 9.4469 7.3421

JOB |

Energies

Energy Value Units
SCF Done: -601.630172658 Eh
Zero-point correction 0.183111 Eh
Thermal correction to Energy 0.197345 Eh
Thermal correction to Enthalpy 0.198289 Eh
Thermal correction to Gibbs Free Energy 0.139369 Eh
Sum of electronic and zero-point Energies -601.447061 Eh
Sum of electronic and thermal Energies -601.432827 Eh
Sum of electronic and thermal Enthalpies -601.431883 Eh
Sum of electronic and thermal Free Energies -601.490804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4707 -1.9590 4.4083 5.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3133 -112.5895 -97.8810 -0.5644 -11.7990 1.7022

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