GENERAL INFO

Title: 000280069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174938
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: -638.898388110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.5413 1.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4623 -91.8446 -96.1291 9.2872 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -638.898398147 Eh
Zero-point correction 0.197687 Eh
Thermal correction to Energy 0.211499 Eh
Thermal correction to Enthalpy 0.212443 Eh
Thermal correction to Gibbs Free Energy 0.155383 Eh
Sum of electronic and zero-point Energies -638.700711 Eh
Sum of electronic and thermal Energies -638.686899 Eh
Sum of electronic and thermal Enthalpies -638.685955 Eh
Sum of electronic and thermal Free Energies -638.743015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5412 0.0000 1.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2317 -94.6162 -92.0755 0.0000 -9.6215 0.0000

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