GENERAL INFO

Title: 000011861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 2 O 1
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: -371.861955391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0096 -3.8297 -0.0005 3.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9248 -68.2872 -80.2778 6.8185 0.0034 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -371.861960045 Eh
Zero-point correction 0.109043 Eh
Thermal correction to Energy 0.119474 Eh
Thermal correction to Enthalpy 0.120418 Eh
Thermal correction to Gibbs Free Energy 0.071171 Eh
Sum of electronic and zero-point Energies -371.752917 Eh
Sum of electronic and thermal Energies -371.742486 Eh
Sum of electronic and thermal Enthalpies -371.741542 Eh
Sum of electronic and thermal Free Energies -371.790789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1497 3.9578 -0.0019 3.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7886 -59.8372 -80.2780 2.9998 -0.0053 -0.0050

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