GENERAL INFO

Title: 000221028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14Br2O4
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: -678.221382154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 1.5116 -0.0016 1.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0134 -120.2502 -106.9554 0.1087 2.8945 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -678.221313776 Eh
Zero-point correction 0.221152 Eh
Thermal correction to Energy 0.239423 Eh
Thermal correction to Enthalpy 0.240367 Eh
Thermal correction to Gibbs Free Energy 0.171494 Eh
Sum of electronic and zero-point Energies -678.000161 Eh
Sum of electronic and thermal Energies -677.981891 Eh
Sum of electronic and thermal Enthalpies -677.980947 Eh
Sum of electronic and thermal Free Energies -678.049820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5116 -0.0094 -0.0043 1.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8862 -107.3327 -107.6361 -0.0171 -0.0110 -2.9381

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