GENERAL INFO

Title: 000238829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Br2O2
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: -602.839295083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3469 0.5827 2.2120 4.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6101 -110.7662 -105.9756 -7.7284 -12.9217 -1.0688

JOB |

Energies

Energy Value Units
SCF Done: -602.839299394 Eh
Zero-point correction 0.203784 Eh
Thermal correction to Energy 0.219885 Eh
Thermal correction to Enthalpy 0.220829 Eh
Thermal correction to Gibbs Free Energy 0.153523 Eh
Sum of electronic and zero-point Energies -602.635515 Eh
Sum of electronic and thermal Energies -602.619415 Eh
Sum of electronic and thermal Enthalpies -602.618471 Eh
Sum of electronic and thermal Free Energies -602.685776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5043 0.1644 2.0313 4.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0395 -109.6150 -103.7920 -3.8967 11.1165 0.5736

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