GENERAL INFO

Title: 000019618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Br 2 O 4
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: -560.440203534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -0.4532 -0.0098 0.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0690 -83.5874 -88.7446 -0.0294 -13.6214 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -560.440204702 Eh
Zero-point correction 0.137259 Eh
Thermal correction to Energy 0.149759 Eh
Thermal correction to Enthalpy 0.150703 Eh
Thermal correction to Gibbs Free Energy 0.092154 Eh
Sum of electronic and zero-point Energies -560.302946 Eh
Sum of electronic and thermal Energies -560.290445 Eh
Sum of electronic and thermal Enthalpies -560.289501 Eh
Sum of electronic and thermal Free Energies -560.348050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 0.4532 -0.0090 0.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7246 -83.0140 -89.0895 -0.0424 14.0204 0.0000

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