GENERAL INFO

Title: 000031296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 Br 2 Cl 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: -525.360165539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2838 -1.2352 1.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7494 -49.7238 -47.5158 0.0002 -0.0001 -0.4880

JOB |

Energies

Energy Value Units
SCF Done: -525.360168484 Eh
Zero-point correction 0.017851 Eh
Thermal correction to Energy 0.022909 Eh
Thermal correction to Enthalpy 0.023853 Eh
Thermal correction to Gibbs Free Energy -0.013829 Eh
Sum of electronic and zero-point Energies -525.342318 Eh
Sum of electronic and thermal Energies -525.337259 Eh
Sum of electronic and thermal Enthalpies -525.336315 Eh
Sum of electronic and thermal Free Energies -525.373998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.2594 1.2406 1.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7493 -49.8905 -47.3319 -0.0001 0.0000 0.9566

Report data Creative Commons License
This HTML file Creative Commons License