GENERAL INFO

Title: 000296852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrO8
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: -1002.84458407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0274 4.8039 -0.6451 4.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3529 -125.0615 -104.4354 8.4855 -3.3843 4.1538

JOB |

Energies

Energy Value Units
SCF Done: -1002.84454345 Eh
Zero-point correction 0.227037 Eh
Thermal correction to Energy 0.250079 Eh
Thermal correction to Enthalpy 0.251023 Eh
Thermal correction to Gibbs Free Energy 0.172364 Eh
Sum of electronic and zero-point Energies -1002.617507 Eh
Sum of electronic and thermal Energies -1002.594464 Eh
Sum of electronic and thermal Enthalpies -1002.593520 Eh
Sum of electronic and thermal Free Energies -1002.672179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2353 3.1796 -3.5944 4.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2003 -113.9012 -114.2672 -7.3046 4.3631 9.9937

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