GENERAL INFO

Title: 000069952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 2 O 1
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: -218.439497229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 1.4368 -0.0440 1.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5942 -60.3630 -49.4660 -0.0514 -1.6211 0.3466

JOB |

Energies

Energy Value Units
SCF Done: -218.439502491 Eh
Zero-point correction 0.064563 Eh
Thermal correction to Energy 0.071809 Eh
Thermal correction to Enthalpy 0.072753 Eh
Thermal correction to Gibbs Free Energy 0.028956 Eh
Sum of electronic and zero-point Energies -218.374940 Eh
Sum of electronic and thermal Energies -218.367693 Eh
Sum of electronic and thermal Enthalpies -218.366749 Eh
Sum of electronic and thermal Free Energies -218.410546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -1.4376 0.0011 1.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7933 -62.3782 -49.2565 -0.0014 0.8788 0.0027

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