GENERAL INFO

Title: 000011746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 2 O 2
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: -293.607840101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6037 -0.0215 -1.1061 1.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3910 -54.0597 -63.9074 5.1744 0.1561 2.7929

JOB |

Energies

Energy Value Units
SCF Done: -293.607830982 Eh
Zero-point correction 0.069189 Eh
Thermal correction to Energy 0.077367 Eh
Thermal correction to Enthalpy 0.078311 Eh
Thermal correction to Gibbs Free Energy 0.033098 Eh
Sum of electronic and zero-point Energies -293.538642 Eh
Sum of electronic and thermal Energies -293.530464 Eh
Sum of electronic and thermal Enthalpies -293.529520 Eh
Sum of electronic and thermal Free Energies -293.574733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6128 0.2013 -1.0825 1.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9564 -51.5570 -63.6409 1.3136 0.8127 -3.8571

Report data Creative Commons License
This HTML file Creative Commons License