GENERAL INFO

Title: 000242374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Br2O4
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: -638.963147929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.0146 2.3030 2.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7671 -110.2821 -109.8819 -11.4331 0.0723 0.0185

JOB |

Energies

Energy Value Units
SCF Done: -638.963179046 Eh
Zero-point correction 0.194140 Eh
Thermal correction to Energy 0.209889 Eh
Thermal correction to Enthalpy 0.210833 Eh
Thermal correction to Gibbs Free Energy 0.143358 Eh
Sum of electronic and zero-point Energies -638.769039 Eh
Sum of electronic and thermal Energies -638.753290 Eh
Sum of electronic and thermal Enthalpies -638.752346 Eh
Sum of electronic and thermal Free Energies -638.819821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 2.3035 -0.0024 2.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3947 -106.6243 -105.6535 0.0047 17.2329 0.0169

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