GENERAL INFO

Title: 000094651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61613
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: -218.406613791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3293 -2.3880 -0.0268 2.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6065 -50.7728 -52.0451 1.6712 -0.4656 0.3111

JOB |

Energies

Energy Value Units
SCF Done: -218.406585346 Eh
Zero-point correction 0.063661 Eh
Thermal correction to Energy 0.071098 Eh
Thermal correction to Enthalpy 0.072042 Eh
Thermal correction to Gibbs Free Energy 0.029082 Eh
Sum of electronic and zero-point Energies -218.342924 Eh
Sum of electronic and thermal Energies -218.335488 Eh
Sum of electronic and thermal Enthalpies -218.334544 Eh
Sum of electronic and thermal Free Energies -218.377503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8549 2.2523 -0.0880 2.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7983 -47.8510 -52.1124 0.0030 0.9441 -0.0451

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