GENERAL INFO

Title: 000060984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Br 1 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: -280.811506607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7781 -2.2110 0.0353 3.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4007 -47.9401 -43.6267 -2.5177 0.0863 -0.1224

JOB |

Energies

Energy Value Units
SCF Done: -280.811506807 Eh
Zero-point correction 0.077790 Eh
Thermal correction to Energy 0.084317 Eh
Thermal correction to Enthalpy 0.085261 Eh
Thermal correction to Gibbs Free Energy 0.045609 Eh
Sum of electronic and zero-point Energies -280.733716 Eh
Sum of electronic and thermal Energies -280.727190 Eh
Sum of electronic and thermal Enthalpies -280.726246 Eh
Sum of electronic and thermal Free Energies -280.765898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7749 -2.2152 0.0243 3.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7590 -47.8742 -43.6260 -0.2127 0.0480 -0.1496

Report data Creative Commons License
This HTML file Creative Commons License