GENERAL INFO

Title: 000018297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -449.396060317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1798 -0.8787 -1.2982 1.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0339 -89.9320 -86.1906 -1.9332 -7.3300 2.8262

JOB |

Energies

Energy Value Units
SCF Done: -449.396001447 Eh
Zero-point correction 0.157169 Eh
Thermal correction to Energy 0.170490 Eh
Thermal correction to Enthalpy 0.171434 Eh
Thermal correction to Gibbs Free Energy 0.112555 Eh
Sum of electronic and zero-point Energies -449.238833 Eh
Sum of electronic and thermal Energies -449.225511 Eh
Sum of electronic and thermal Enthalpies -449.224567 Eh
Sum of electronic and thermal Free Energies -449.283447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1412 0.1611 1.5633 1.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1225 -90.7528 -84.3576 -3.2050 9.1300 -1.4507

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