GENERAL INFO

Title: 000125059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Br 2 O 5
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: -825.863284073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5400 -0.8516 -0.7424 1.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3919 -126.6223 -126.6833 -8.8164 -6.2711 -3.2877

JOB |

Energies

Energy Value Units
SCF Done: -825.863269424 Eh
Zero-point correction 0.169293 Eh
Thermal correction to Energy 0.187678 Eh
Thermal correction to Enthalpy 0.188622 Eh
Thermal correction to Gibbs Free Energy 0.117129 Eh
Sum of electronic and zero-point Energies -825.693977 Eh
Sum of electronic and thermal Energies -825.675591 Eh
Sum of electronic and thermal Enthalpies -825.674647 Eh
Sum of electronic and thermal Free Energies -825.746141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6380 -1.0772 -0.0018 1.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2070 -130.7513 -123.4585 -6.8909 0.0176 0.2531

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