GENERAL INFO

Title: 000229781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141358
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: -677.921877114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3834 0.3434 -2.4092 2.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3643 -112.6087 -116.9777 5.4488 5.3504 1.8094

JOB |

Energies

Energy Value Units
SCF Done: -677.921815210 Eh
Zero-point correction 0.207177 Eh
Thermal correction to Energy 0.224061 Eh
Thermal correction to Enthalpy 0.225005 Eh
Thermal correction to Gibbs Free Energy 0.159614 Eh
Sum of electronic and zero-point Energies -677.714638 Eh
Sum of electronic and thermal Energies -677.697755 Eh
Sum of electronic and thermal Enthalpies -677.696810 Eh
Sum of electronic and thermal Free Energies -677.762201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8833 -0.6712 1.9599 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1147 -113.0283 -111.3101 -4.7054 -7.0841 2.0291

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