GENERAL INFO

Title: 000284886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5BrO3
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: -355.964563590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4396 -0.6307 -0.1425 1.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5027 -50.6115 -52.2524 -6.4208 -0.8291 1.5622

JOB |

Energies

Energy Value Units
SCF Done: -355.964552125 Eh
Zero-point correction 0.083038 Eh
Thermal correction to Energy 0.090892 Eh
Thermal correction to Enthalpy 0.091836 Eh
Thermal correction to Gibbs Free Energy 0.048976 Eh
Sum of electronic and zero-point Energies -355.881514 Eh
Sum of electronic and thermal Energies -355.873661 Eh
Sum of electronic and thermal Enthalpies -355.872716 Eh
Sum of electronic and thermal Free Energies -355.915576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0999 1.5748 -0.0287 1.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7682 -45.5995 -52.2316 5.8481 -0.3310 -1.6510

Report data Creative Commons License
This HTML file Creative Commons License