GENERAL INFO

Title: 000238808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Br2O3
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: -677.956158770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1795 -1.2557 -1.4261 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1117 -115.7161 -114.0687 -0.7574 4.0411 -2.2492

JOB |

Energies

Energy Value Units
SCF Done: -677.956078381 Eh
Zero-point correction 0.208139 Eh
Thermal correction to Energy 0.224839 Eh
Thermal correction to Enthalpy 0.225783 Eh
Thermal correction to Gibbs Free Energy 0.156043 Eh
Sum of electronic and zero-point Energies -677.747940 Eh
Sum of electronic and thermal Energies -677.731240 Eh
Sum of electronic and thermal Enthalpies -677.730296 Eh
Sum of electronic and thermal Free Energies -677.800035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3413 1.1474 -1.3739 2.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3291 -112.3579 -116.3611 -6.7279 2.3800 1.8686

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