GENERAL INFO

Title: 000147570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Br 2 O 2
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: -451.777152717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0919 -4.7398 -0.0375 4.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7967 -86.7557 -79.4286 0.2680 8.2230 -0.2336

JOB |

Energies

Energy Value Units
SCF Done: -451.777081443 Eh
Zero-point correction 0.203460 Eh
Thermal correction to Energy 0.217983 Eh
Thermal correction to Enthalpy 0.218927 Eh
Thermal correction to Gibbs Free Energy 0.158789 Eh
Sum of electronic and zero-point Energies -451.573621 Eh
Sum of electronic and thermal Energies -451.559098 Eh
Sum of electronic and thermal Enthalpies -451.558154 Eh
Sum of electronic and thermal Free Energies -451.618293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 4.7408 0.0007 4.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9281 -78.5004 -78.3017 0.0107 -6.0568 0.0046

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