GENERAL INFO

Title: 000154415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 2 Cl 1 O 3
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: -904.199887247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7293 -3.4960 1.5569 4.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6552 -79.5764 -87.0683 -4.9476 0.9490 -3.6617

JOB |

Energies

Energy Value Units
SCF Done: -904.199887273 Eh
Zero-point correction 0.074300 Eh
Thermal correction to Energy 0.085875 Eh
Thermal correction to Enthalpy 0.086819 Eh
Thermal correction to Gibbs Free Energy 0.032882 Eh
Sum of electronic and zero-point Energies -904.125587 Eh
Sum of electronic and thermal Energies -904.114012 Eh
Sum of electronic and thermal Enthalpies -904.113068 Eh
Sum of electronic and thermal Free Energies -904.167005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7433 -3.4842 1.5675 4.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2605 -78.6205 -86.5891 7.1404 -4.9704 -4.5904

Report data Creative Commons License
This HTML file Creative Commons License