GENERAL INFO

Title: 000252559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159127
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: -638.963896241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -5.0502 0.0240 5.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0309 -99.8416 -106.7513 0.0366 6.3174 -0.0336

JOB |

Energies

Energy Value Units
SCF Done: -638.963872533 Eh
Zero-point correction 0.194447 Eh
Thermal correction to Energy 0.211230 Eh
Thermal correction to Enthalpy 0.212174 Eh
Thermal correction to Gibbs Free Energy 0.143170 Eh
Sum of electronic and zero-point Energies -638.769426 Eh
Sum of electronic and thermal Energies -638.752643 Eh
Sum of electronic and thermal Enthalpies -638.751699 Eh
Sum of electronic and thermal Free Energies -638.820703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.0507 -0.0004 5.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4039 -89.4087 -104.3792 0.0005 -4.9135 -0.0009

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